 Entering Gaussian System, Link 0=g09
 Initial command:
 /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/storage/work/j/jdb488/Allison_Cu/Gau-46664.inp" -scrdir="/storage/work/j/jdb488/Allison_Cu/"
 Entering Link 1 = /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     46666.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
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 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                11-Apr-2022 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=8GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon Apr 11 12:21:20 2022, MaxMem=  1073741824 cpu:         3.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ----------------------------------------------------------------------
 Proline_SS_Cis_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and CalcAll after
  complete opt
 ----------------------------------------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.26935   2.44598  -0.53373 
 C                    -1.00167   2.16658   0.25009 
 C                    -3.35336   1.8565    0.36169 
 H                    -2.24212   1.9395   -1.49638 
 H                    -2.40474   3.50556  -0.71524 
 C                    -2.68657   0.57187   0.89151 
 H                    -4.28582   1.67539  -0.16092 
 H                    -3.56625   2.51121   1.20005 
 N                    -1.22102   0.81059   0.85169 
 H                    -0.87441   2.88763   1.05064 
 H                    -0.11713   2.16955  -0.37078 
 H                    -0.87264   0.82023   1.79879 
 C                    -2.98001  -0.62818   0.03082 
 H                    -3.00583   0.34362   1.90365 
 O                    -2.06575  -1.19325  -0.53748 
 O                    -4.20216  -1.05721  -0.11052 
 H                    -4.84893  -0.55882   0.39693 
 C                     2.22703  -0.14483   2.04879 
 C                     3.67262   0.3775    1.87262 
 C                     3.79432   0.75657   0.38002 
 H                     4.4009   -0.37869   2.14206 
 H                     3.84009   1.23831   2.51065 
 C                     2.33672   0.81461  -0.05407 
 H                     4.31342  -0.01566  -0.18019 
 H                     4.31079   1.69505   0.21991 
 C                     1.94658   0.74481  -1.50303 
 N                     1.69975  -0.298     0.67133 
 H                     1.61398   0.57005   2.58414 
 H                     2.16516  -1.09691   2.55986 
 H                     2.11582  -1.15365   0.31561 
 O                     0.86268   0.31949  -1.83649 
 O                     2.83635   1.22377  -2.33461 
 H                     2.49317   1.20212  -3.23427 
 Cu                   -0.20424  -0.75067   0.06011 
 Cl                    0.4747   -2.88382  -0.42131 
 H                     1.89965   1.74095   0.318 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     36 NQM=       36 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1          12           1           1          14           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  14.0030740   1.0078250
 NucSpn=           0           0           0           1           1           0           1           1           2           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.4037610   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   7.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1          12           1          16          16           1          12          12          12
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250  15.9949146  15.9949146   1.0078250  12.0000000  12.0000000  12.0000000
 NucSpn=           1           1           0           1           0           0           1           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   8.0000000   8.0000000   1.0000000   6.0000000   6.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1           1          12           1           1          12          14           1           1           1
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           0           1           1           0           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        31          32          33          34          35          36
 IAtWgt=          16          16           1          63          35           1
 AtmWgt=  15.9949146  15.9949146   1.0078250  62.9295992  34.9688527   1.0078250
 NucSpn=           0           0           1           3           3           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.2233000   0.8218740   2.7928460
 AtZNuc=   8.0000000   8.0000000   1.0000000  29.0000000  17.0000000   1.0000000
 Leave Link  101 at Mon Apr 11 12:21:20 2022, MaxMem=  1073741824 cpu:         5.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5164         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.5246         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0881         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0835         calculate D2E/DX2 analytically  !
 ! R5    R(2,9)                  1.4996         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.0849         calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.0807         calculate D2E/DX2 analytically  !
 ! R8    R(3,6)                  1.5413         calculate D2E/DX2 analytically  !
 ! R9    R(3,7)                  1.0842         calculate D2E/DX2 analytically  !
 ! R10   R(3,8)                  1.0848         calculate D2E/DX2 analytically  !
 ! R11   R(6,9)                  1.4854         calculate D2E/DX2 analytically  !
 ! R12   R(6,13)                 1.5057         calculate D2E/DX2 analytically  !
 ! R13   R(6,14)                 1.0856         calculate D2E/DX2 analytically  !
 ! R14   R(9,12)                 1.0092         calculate D2E/DX2 analytically  !
 ! R15   R(9,34)                 2.0243         calculate D2E/DX2 analytically  !
 ! R16   R(13,15)                1.2158         calculate D2E/DX2 analytically  !
 ! R17   R(13,16)                1.3029         calculate D2E/DX2 analytically  !
 ! R18   R(15,34)                2.0045         calculate D2E/DX2 analytically  !
 ! R19   R(16,17)                0.9614         calculate D2E/DX2 analytically  !
 ! R20   R(18,19)                1.5471         calculate D2E/DX2 analytically  !
 ! R21   R(18,27)                1.4829         calculate D2E/DX2 analytically  !
 ! R22   R(18,28)                1.0833         calculate D2E/DX2 analytically  !
 ! R23   R(18,29)                1.0823         calculate D2E/DX2 analytically  !
 ! R24   R(19,20)                1.5448         calculate D2E/DX2 analytically  !
 ! R25   R(19,21)                1.0839         calculate D2E/DX2 analytically  !
 ! R26   R(19,22)                1.0845         calculate D2E/DX2 analytically  !
 ! R27   R(20,23)                1.522          calculate D2E/DX2 analytically  !
 ! R28   R(20,24)                1.0861         calculate D2E/DX2 analytically  !
 ! R29   R(20,25)                1.0831         calculate D2E/DX2 analytically  !
 ! R30   R(23,26)                1.5022         calculate D2E/DX2 analytically  !
 ! R31   R(23,27)                1.473          calculate D2E/DX2 analytically  !
 ! R32   R(23,36)                1.0898         calculate D2E/DX2 analytically  !
 ! R33   R(26,31)                1.2112         calculate D2E/DX2 analytically  !
 ! R34   R(26,32)                1.3087         calculate D2E/DX2 analytically  !
 ! R35   R(27,30)                1.0158         calculate D2E/DX2 analytically  !
 ! R36   R(27,34)                2.0503         calculate D2E/DX2 analytically  !
 ! R37   R(32,33)                0.9631         calculate D2E/DX2 analytically  !
 ! R38   R(34,35)                2.2898         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              102.6839         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              110.5251         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              111.7919         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              110.9421         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              112.8087         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              108.0664         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,9)              104.5782         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             110.9174         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)             112.7541         calculate D2E/DX2 analytically  !
 ! A10   A(9,2,10)             108.7905         calculate D2E/DX2 analytically  !
 ! A11   A(9,2,11)             110.6522         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)            109.0321         calculate D2E/DX2 analytically  !
 ! A13   A(1,3,6)              102.5073         calculate D2E/DX2 analytically  !
 ! A14   A(1,3,7)              113.1421         calculate D2E/DX2 analytically  !
 ! A15   A(1,3,8)              111.1046         calculate D2E/DX2 analytically  !
 ! A16   A(6,3,7)              113.4877         calculate D2E/DX2 analytically  !
 ! A17   A(6,3,8)              108.8003         calculate D2E/DX2 analytically  !
 ! A18   A(7,3,8)              107.731          calculate D2E/DX2 analytically  !
 ! A19   A(3,6,9)              106.4793         calculate D2E/DX2 analytically  !
 ! A20   A(3,6,13)             112.5498         calculate D2E/DX2 analytically  !
 ! A21   A(3,6,14)             111.6243         calculate D2E/DX2 analytically  !
 ! A22   A(9,6,13)             107.7615         calculate D2E/DX2 analytically  !
 ! A23   A(9,6,14)             110.4226         calculate D2E/DX2 analytically  !
 ! A24   A(13,6,14)            107.9435         calculate D2E/DX2 analytically  !
 ! A25   A(2,9,6)              107.4812         calculate D2E/DX2 analytically  !
 ! A26   A(2,9,12)             108.5037         calculate D2E/DX2 analytically  !
 ! A27   A(2,9,34)             117.8429         calculate D2E/DX2 analytically  !
 ! A28   A(6,9,12)             108.4798         calculate D2E/DX2 analytically  !
 ! A29   A(6,9,34)             112.4636         calculate D2E/DX2 analytically  !
 ! A30   A(12,9,34)            101.593          calculate D2E/DX2 analytically  !
 ! A31   A(6,13,15)            119.4117         calculate D2E/DX2 analytically  !
 ! A32   A(6,13,16)            120.481          calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           120.1068         calculate D2E/DX2 analytically  !
 ! A34   A(13,15,34)           117.1531         calculate D2E/DX2 analytically  !
 ! A35   A(13,16,17)           113.7714         calculate D2E/DX2 analytically  !
 ! A36   A(19,18,27)           105.1498         calculate D2E/DX2 analytically  !
 ! A37   A(19,18,28)           111.2389         calculate D2E/DX2 analytically  !
 ! A38   A(19,18,29)           113.8388         calculate D2E/DX2 analytically  !
 ! A39   A(27,18,28)           109.0257         calculate D2E/DX2 analytically  !
 ! A40   A(27,18,29)           109.1133         calculate D2E/DX2 analytically  !
 ! A41   A(28,18,29)           108.3485         calculate D2E/DX2 analytically  !
 ! A42   A(18,19,20)           105.4553         calculate D2E/DX2 analytically  !
 ! A43   A(18,19,21)           111.3441         calculate D2E/DX2 analytically  !
 ! A44   A(18,19,22)           110.1988         calculate D2E/DX2 analytically  !
 ! A45   A(20,19,21)           111.0049         calculate D2E/DX2 analytically  !
 ! A46   A(20,19,22)           111.1928         calculate D2E/DX2 analytically  !
 ! A47   A(21,19,22)           107.6834         calculate D2E/DX2 analytically  !
 ! A48   A(19,20,23)           102.0921         calculate D2E/DX2 analytically  !
 ! A49   A(19,20,24)           111.1961         calculate D2E/DX2 analytically  !
 ! A50   A(19,20,25)           113.1423         calculate D2E/DX2 analytically  !
 ! A51   A(23,20,24)           109.7386         calculate D2E/DX2 analytically  !
 ! A52   A(23,20,25)           112.4244         calculate D2E/DX2 analytically  !
 ! A53   A(24,20,25)           108.1748         calculate D2E/DX2 analytically  !
 ! A54   A(20,23,26)           121.471          calculate D2E/DX2 analytically  !
 ! A55   A(20,23,27)           104.1745         calculate D2E/DX2 analytically  !
 ! A56   A(20,23,36)           108.6117         calculate D2E/DX2 analytically  !
 ! A57   A(26,23,27)           109.1227         calculate D2E/DX2 analytically  !
 ! A58   A(26,23,36)           105.3467         calculate D2E/DX2 analytically  !
 ! A59   A(27,23,36)           107.4866         calculate D2E/DX2 analytically  !
 ! A60   A(23,26,31)           120.9517         calculate D2E/DX2 analytically  !
 ! A61   A(23,26,32)           114.7925         calculate D2E/DX2 analytically  !
 ! A62   A(31,26,32)           124.1961         calculate D2E/DX2 analytically  !
 ! A63   A(18,27,23)           103.042          calculate D2E/DX2 analytically  !
 ! A64   A(18,27,30)           105.4651         calculate D2E/DX2 analytically  !
 ! A65   A(18,27,34)           129.0458         calculate D2E/DX2 analytically  !
 ! A66   A(23,27,30)           106.659          calculate D2E/DX2 analytically  !
 ! A67   A(23,27,34)           114.931          calculate D2E/DX2 analytically  !
 ! A68   A(30,27,34)            95.164          calculate D2E/DX2 analytically  !
 ! A69   A(26,32,33)           110.0641         calculate D2E/DX2 analytically  !
 ! A70   A(9,34,15)             79.6547         calculate D2E/DX2 analytically  !
 ! A71   A(9,34,27)            100.3453         calculate D2E/DX2 analytically  !
 ! A72   A(9,34,35)            161.7377         calculate D2E/DX2 analytically  !
 ! A73   A(15,34,35)            90.4004         calculate D2E/DX2 analytically  !
 ! A74   A(27,34,35)            89.5996         calculate D2E/DX2 analytically  !
 ! A75   L(15,34,27,9,-1)      180.0            calculate D2E/DX2 analytically  !
 ! A76   L(15,34,27,9,-2)      180.0            calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,9)             37.9513         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)           -79.1592         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)           158.2338         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,9)            -80.438          calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)           162.4515         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)            39.8445         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,9)            159.1439         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)            42.0334         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)           -80.5737         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,3,6)            -38.9734         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,3,7)           -161.5738         calculate D2E/DX2 analytically  !
 ! D12   D(2,1,3,8)             77.0958         calculate D2E/DX2 analytically  !
 ! D13   D(4,1,3,6)             79.122          calculate D2E/DX2 analytically  !
 ! D14   D(4,1,3,7)            -43.4784         calculate D2E/DX2 analytically  !
 ! D15   D(4,1,3,8)           -164.8088         calculate D2E/DX2 analytically  !
 ! D16   D(5,1,3,6)           -159.4676         calculate D2E/DX2 analytically  !
 ! D17   D(5,1,3,7)             77.932          calculate D2E/DX2 analytically  !
 ! D18   D(5,1,3,8)            -43.3984         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,9,6)            -21.8232         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,9,12)          -138.9418         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,9,34)           106.4489         calculate D2E/DX2 analytically  !
 ! D22   D(10,2,9,6)            96.7418         calculate D2E/DX2 analytically  !
 ! D23   D(10,2,9,12)          -20.3768         calculate D2E/DX2 analytically  !
 ! D24   D(10,2,9,34)         -134.9861         calculate D2E/DX2 analytically  !
 ! D25   D(11,2,9,6)          -143.4991         calculate D2E/DX2 analytically  !
 ! D26   D(11,2,9,12)           99.3822         calculate D2E/DX2 analytically  !
 ! D27   D(11,2,9,34)          -15.2271         calculate D2E/DX2 analytically  !
 ! D28   D(1,3,6,9)             26.0814         calculate D2E/DX2 analytically  !
 ! D29   D(1,3,6,13)           -91.7772         calculate D2E/DX2 analytically  !
 ! D30   D(1,3,6,14)           146.6593         calculate D2E/DX2 analytically  !
 ! D31   D(7,3,6,9)            148.4478         calculate D2E/DX2 analytically  !
 ! D32   D(7,3,6,13)            30.5891         calculate D2E/DX2 analytically  !
 ! D33   D(7,3,6,14)           -90.9743         calculate D2E/DX2 analytically  !
 ! D34   D(8,3,6,9)            -91.6372         calculate D2E/DX2 analytically  !
 ! D35   D(8,3,6,13)           150.5042         calculate D2E/DX2 analytically  !
 ! D36   D(8,3,6,14)            28.9407         calculate D2E/DX2 analytically  !
 ! D37   D(3,6,9,2)             -2.8478         calculate D2E/DX2 analytically  !
 ! D38   D(3,6,9,12)           114.2864         calculate D2E/DX2 analytically  !
 ! D39   D(3,6,9,34)          -134.1543         calculate D2E/DX2 analytically  !
 ! D40   D(13,6,9,2)           118.1287         calculate D2E/DX2 analytically  !
 ! D41   D(13,6,9,12)         -124.737          calculate D2E/DX2 analytically  !
 ! D42   D(13,6,9,34)          -13.1777         calculate D2E/DX2 analytically  !
 ! D43   D(14,6,9,2)          -124.1955         calculate D2E/DX2 analytically  !
 ! D44   D(14,6,9,12)           -7.0613         calculate D2E/DX2 analytically  !
 ! D45   D(14,6,9,34)          104.498          calculate D2E/DX2 analytically  !
 ! D46   D(3,6,13,15)          116.8768         calculate D2E/DX2 analytically  !
 ! D47   D(3,6,13,16)          -62.8531         calculate D2E/DX2 analytically  !
 ! D48   D(9,6,13,15)           -0.2225         calculate D2E/DX2 analytically  !
 ! D49   D(9,6,13,16)         -179.9524         calculate D2E/DX2 analytically  !
 ! D50   D(14,6,13,15)        -119.4889         calculate D2E/DX2 analytically  !
 ! D51   D(14,6,13,16)          60.7812         calculate D2E/DX2 analytically  !
 ! D52   D(2,9,34,15)         -110.1576         calculate D2E/DX2 analytically  !
 ! D53   D(2,9,34,27)           69.8424         calculate D2E/DX2 analytically  !
 ! D54   D(2,9,34,35)         -168.1166         calculate D2E/DX2 analytically  !
 ! D55   D(6,9,34,15)           15.7168         calculate D2E/DX2 analytically  !
 ! D56   D(6,9,34,27)         -164.2832         calculate D2E/DX2 analytically  !
 ! D57   D(6,9,34,35)          -42.2422         calculate D2E/DX2 analytically  !
 ! D58   D(12,9,34,15)         131.4995         calculate D2E/DX2 analytically  !
 ! D59   D(12,9,34,27)         -48.5005         calculate D2E/DX2 analytically  !
 ! D60   D(12,9,34,35)          73.5405         calculate D2E/DX2 analytically  !
 ! D61   D(6,13,15,34)          14.1818         calculate D2E/DX2 analytically  !
 ! D62   D(16,13,15,34)       -166.0873         calculate D2E/DX2 analytically  !
 ! D63   D(6,13,16,17)          -1.8351         calculate D2E/DX2 analytically  !
 ! D64   D(15,13,16,17)        178.4369         calculate D2E/DX2 analytically  !
 ! D65   D(13,15,34,9)         -17.0204         calculate D2E/DX2 analytically  !
 ! D66   D(13,15,34,35)        147.5746         calculate D2E/DX2 analytically  !
 ! D67   D(27,18,19,20)         10.813          calculate D2E/DX2 analytically  !
 ! D68   D(27,18,19,21)       -109.6728         calculate D2E/DX2 analytically  !
 ! D69   D(27,18,19,22)        130.9036         calculate D2E/DX2 analytically  !
 ! D70   D(28,18,19,20)       -107.0638         calculate D2E/DX2 analytically  !
 ! D71   D(28,18,19,21)        132.4505         calculate D2E/DX2 analytically  !
 ! D72   D(28,18,19,22)         13.0269         calculate D2E/DX2 analytically  !
 ! D73   D(29,18,19,20)        130.1865         calculate D2E/DX2 analytically  !
 ! D74   D(29,18,19,21)          9.7008         calculate D2E/DX2 analytically  !
 ! D75   D(29,18,19,22)       -109.7228         calculate D2E/DX2 analytically  !
 ! D76   D(19,18,27,23)        -34.5925         calculate D2E/DX2 analytically  !
 ! D77   D(19,18,27,30)         77.0866         calculate D2E/DX2 analytically  !
 ! D78   D(19,18,27,34)       -172.7527         calculate D2E/DX2 analytically  !
 ! D79   D(28,18,27,23)         84.7712         calculate D2E/DX2 analytically  !
 ! D80   D(28,18,27,30)       -163.5497         calculate D2E/DX2 analytically  !
 ! D81   D(28,18,27,34)        -53.389          calculate D2E/DX2 analytically  !
 ! D82   D(29,18,27,23)       -157.0703         calculate D2E/DX2 analytically  !
 ! D83   D(29,18,27,30)        -45.3912         calculate D2E/DX2 analytically  !
 ! D84   D(29,18,27,34)         64.7695         calculate D2E/DX2 analytically  !
 ! D85   D(18,19,20,23)         16.1368         calculate D2E/DX2 analytically  !
 ! D86   D(18,19,20,24)       -100.8339         calculate D2E/DX2 analytically  !
 ! D87   D(18,19,20,25)        137.1894         calculate D2E/DX2 analytically  !
 ! D88   D(21,19,20,23)        136.8448         calculate D2E/DX2 analytically  !
 ! D89   D(21,19,20,24)         19.874          calculate D2E/DX2 analytically  !
 ! D90   D(21,19,20,25)       -102.1026         calculate D2E/DX2 analytically  !
 ! D91   D(22,19,20,23)       -103.2971         calculate D2E/DX2 analytically  !
 ! D92   D(22,19,20,24)        139.7321         calculate D2E/DX2 analytically  !
 ! D93   D(22,19,20,25)         17.7555         calculate D2E/DX2 analytically  !
 ! D94   D(19,20,23,26)       -161.4718         calculate D2E/DX2 analytically  !
 ! D95   D(19,20,23,27)        -38.0535         calculate D2E/DX2 analytically  !
 ! D96   D(19,20,23,36)         76.2817         calculate D2E/DX2 analytically  !
 ! D97   D(24,20,23,26)        -43.4558         calculate D2E/DX2 analytically  !
 ! D98   D(24,20,23,27)         79.9625         calculate D2E/DX2 analytically  !
 ! D99   D(24,20,23,36)       -165.7022         calculate D2E/DX2 analytically  !
 ! D100  D(25,20,23,26)         76.9796         calculate D2E/DX2 analytically  !
 ! D101  D(25,20,23,27)       -159.6021         calculate D2E/DX2 analytically  !
 ! D102  D(25,20,23,36)        -45.2668         calculate D2E/DX2 analytically  !
 ! D103  D(20,23,26,31)        153.3411         calculate D2E/DX2 analytically  !
 ! D104  D(20,23,26,32)        -29.3552         calculate D2E/DX2 analytically  !
 ! D105  D(27,23,26,31)         32.2696         calculate D2E/DX2 analytically  !
 ! D106  D(27,23,26,32)       -150.4267         calculate D2E/DX2 analytically  !
 ! D107  D(36,23,26,31)        -82.8778         calculate D2E/DX2 analytically  !
 ! D108  D(36,23,26,32)         94.4259         calculate D2E/DX2 analytically  !
 ! D109  D(20,23,27,18)         45.9434         calculate D2E/DX2 analytically  !
 ! D110  D(20,23,27,30)        -64.8511         calculate D2E/DX2 analytically  !
 ! D111  D(20,23,27,34)       -168.8971         calculate D2E/DX2 analytically  !
 ! D112  D(26,23,27,18)        177.0513         calculate D2E/DX2 analytically  !
 ! D113  D(26,23,27,30)         66.2568         calculate D2E/DX2 analytically  !
 ! D114  D(26,23,27,34)        -37.7892         calculate D2E/DX2 analytically  !
 ! D115  D(36,23,27,18)        -69.1877         calculate D2E/DX2 analytically  !
 ! D116  D(36,23,27,30)       -179.9822         calculate D2E/DX2 analytically  !
 ! D117  D(36,23,27,34)         75.9717         calculate D2E/DX2 analytically  !
 ! D118  D(23,26,32,33)       -176.0608         calculate D2E/DX2 analytically  !
 ! D119  D(31,26,32,33)          1.1434         calculate D2E/DX2 analytically  !
 ! D120  D(18,27,34,9)          60.3965         calculate D2E/DX2 analytically  !
 ! D121  D(18,27,34,35)       -104.1986         calculate D2E/DX2 analytically  !
 ! D122  D(23,27,34,9)         -73.8273         calculate D2E/DX2 analytically  !
 ! D123  D(23,27,34,35)        121.5777         calculate D2E/DX2 analytically  !
 ! D124  D(30,27,34,9)         175.1075         calculate D2E/DX2 analytically  !
 ! D125  D(30,27,34,35)         10.5124         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    216 maximum allowed number of steps=    216.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Apr 11 12:21:21 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.269348    2.445982   -0.533732
      2          6           0       -1.001669    2.166578    0.250088
      3          6           0       -3.353355    1.856495    0.361686
      4          1           0       -2.242118    1.939502   -1.496384
      5          1           0       -2.404740    3.505562   -0.715235
      6          6           0       -2.686573    0.571869    0.891509
      7          1           0       -4.285819    1.675388   -0.160921
      8          1           0       -3.566255    2.511214    1.200047
      9          7           0       -1.221016    0.810590    0.851692
     10          1           0       -0.874412    2.887626    1.050638
     11          1           0       -0.117126    2.169553   -0.370782
     12          1           0       -0.872640    0.820234    1.798793
     13          6           0       -2.980014   -0.628181    0.030818
     14          1           0       -3.005825    0.343623    1.903649
     15          8           0       -2.065751   -1.193252   -0.537476
     16          8           0       -4.202155   -1.057209   -0.110515
     17          1           0       -4.848932   -0.558816    0.396927
     18          6           0        2.227035   -0.144833    2.048790
     19          6           0        3.672618    0.377501    1.872615
     20          6           0        3.794324    0.756566    0.380019
     21          1           0        4.400904   -0.378692    2.142057
     22          1           0        3.840092    1.238314    2.510647
     23          6           0        2.336722    0.814613   -0.054066
     24          1           0        4.313416   -0.015657   -0.180194
     25          1           0        4.310793    1.695051    0.219911
     26          6           0        1.946576    0.744809   -1.503025
     27          7           0        1.699747   -0.297995    0.671327
     28          1           0        1.613975    0.570054    2.584144
     29          1           0        2.165163   -1.096911    2.559856
     30          1           0        2.115824   -1.153646    0.315613
     31          8           0        0.862682    0.319490   -1.836490
     32          8           0        2.836350    1.223772   -2.334612
     33          1           0        2.493167    1.202123   -3.234268
     34         29           0       -0.204240   -0.750673    0.060108
     35         17           0        0.474696   -2.883819   -0.421308
     36          1           0        1.899650    1.740947    0.318002
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516394   0.000000
     3  C    1.524578   2.374665   0.000000
     4  H    1.088100   2.154168   2.166601   0.000000
     5  H    1.083505   2.166411   2.186104   1.757607   0.000000
     6  C    2.391169   2.406952   1.541290   2.787471   3.356726
     7  H    2.190653   3.346018   1.084162   2.455592   2.682398
     8  H    2.166152   2.756501   1.084819   3.057930   2.450745
     9  N    2.385981   1.499581   2.425055   2.798312   3.334567
    10  H    2.156647   1.084889   2.771831   3.042512   2.417035
    11  H    2.176011   1.080696   3.332821   2.415677   2.671469
    12  H    3.167731   2.056156   3.048452   3.739843   3.984803
    13  C    3.205346   3.431123   2.534260   3.077309   4.239737
    14  H    3.301990   3.173968   2.187969   3.832793   4.149423
    15  O    3.644927   3.611230   3.430360   3.280969   4.714379
    16  O    4.023332   4.556967   3.071336   3.839616   4.941181
    17  H    4.068070   4.717072   2.841077   4.076972   4.871360
    18  C    5.796482   4.359183   6.163796   6.073388   6.512953
    19  C    6.736177   5.261402   7.337208   6.983846   7.308626
    20  C    6.360596   5.000656   7.231839   6.431085   6.869131
    21  H    7.722104   6.264642   8.264037   7.920986   8.340764
    22  H    6.931952   5.423509   7.532985   7.317188   7.385435
    23  C    4.909921   3.614578   5.799599   4.930662   5.491795
    24  H    7.036863   5.761720   7.910624   6.966350   7.603872
    25  H    6.665593   5.333432   7.667159   6.778353   7.017894
    26  C    4.648390   3.713082   5.727326   4.355743   5.213091
    27  N    4.973459   3.680925   5.501958   5.024307   5.765103
    28  H    5.321697   3.852051   5.591835   5.778888   5.971028
    29  H    6.464307   5.100413   6.633898   6.715431   7.265879
    30  H    5.736588   4.554881   6.242995   5.642921   6.573155
    31  O    4.003593   3.352812   4.996932   3.518507   4.699395
    32  O    5.550236   4.722282   6.781063   5.196704   5.941210
    33  H    5.614413   5.028398   6.894991   5.097734   5.969996
    34  Cu   3.851742   3.030237   4.099415   3.716538   4.853750
    35  Cl   5.995765   5.304426   6.143096   5.639263   7.014395
    36  H    4.313128   2.933160   5.254457   4.526109   4.765419
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.209740   0.000000
     8  H    2.151766   1.751745   0.000000
     9  N    1.485406   3.341598   2.917811   0.000000
    10  H    2.944823   3.817734   2.722137   2.115134   0.000000
    11  H    3.278419   4.203123   3.805355   2.135368   1.763390
    12  H    2.043331   4.027600   3.236274   1.009187   2.198602
    13  C    1.505662   2.654867   3.400967   2.416189   4.223090
    14  H    1.085562   2.770277   2.346825   2.123727   3.426733
    15  O    2.354373   3.646860   4.358161   2.580455   4.538167
    16  O    2.440274   2.734342   3.854294   3.647150   5.289979
    17  H    2.489750   2.370645   3.422769   3.904338   5.301142
    18  C    5.098677   7.114302   6.429398   3.772921   4.450965
    19  C    6.437364   8.316039   7.576699   5.017719   5.258503
    20  C    6.503673   8.150188   7.611134   5.037760   5.175736
    21  H    7.259460   9.218574   8.527283   5.889433   6.299920
    22  H    6.757449   8.564972   7.628363   5.343210   5.203691
    23  C    5.117278   6.679102   6.268683   3.671228   3.978585
    24  H    7.105883   8.763952   8.389241   5.690115   6.071043
    25  H    7.118688   8.605066   7.979641   5.637582   5.385043
    26  C    5.218215   6.442823   6.388904   3.947488   4.367016
    27  N    4.477158   6.357191   5.991826   3.129273   4.113193
    28  H    4.621659   6.600357   5.702509   3.331129   3.730261
    29  H    5.395141   7.530169   6.907735   4.245302   5.233860
    30  H    5.135375   7.015095   6.819050   3.908977   5.080714
    31  O    4.483624   5.581492   5.799974   3.436466   4.236546
    32  O    6.429270   7.460173   7.425946   5.175468   5.291321
    33  H    6.651989   7.458156   7.621907   5.535659   5.704553
    34  Cu   2.932972   4.753305   4.821049   2.024347   3.829817
    35  Cl   4.864040   6.596717   6.932854   4.259651   6.107069
    36  H    4.767504   6.204328   5.589940   3.299840   3.089830
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.664305   0.000000
    13  C    4.023024   3.108805   0.000000
    14  H    4.105075   2.188294   2.110110   0.000000
    15  O    3.890165   3.306931   1.215788   3.033944   0.000000
    16  O    5.212216   4.272695   1.302946   2.729541   2.182894
    17  H    5.515738   4.435979   1.905702   2.545909   3.003617
    18  C    4.087273   3.256046   5.605283   5.257612   5.120153
    19  C    4.754623   4.567366   6.975753   6.678601   6.419087
    20  C    4.226071   4.878271   6.923231   6.980974   6.243722
    21  H    5.763723   5.418996   7.680985   7.445684   7.047058
    22  H    4.982912   4.784493   7.493144   6.930765   7.076902
    23  C    2.820911   3.705823   5.509677   5.709403   4.862816
    24  H    4.943801   5.613402   7.322147   7.618581   6.496780
    25  H    4.492275   5.488729   7.654347   7.628514   7.041040
    26  C    2.751497   4.342312   5.339388   6.024338   4.559291
    27  N    3.236636   3.023043   4.734917   4.906394   4.054832
    28  H    3.779775   2.619660   5.390731   4.675136   5.137523
    29  H    4.946440   3.671908   5.752268   5.407852   5.244367
    30  H    4.062124   3.876460   5.130769   5.567312   4.267892
    31  O    2.555593   4.059233   4.376212   5.380945   3.542816
    32  O    3.670715   5.568167   6.546379   7.271075   5.753460
    33  H    3.993633   6.066811   6.630725   7.574571   5.813282
    34  Cu   2.953130   2.436705   2.778630   3.527748   2.004546
    35  Cl   5.088160   4.523734   4.150583   5.285436   3.053749
    36  H    2.173824   3.275064   5.431976   5.341393   5.006573
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.961360   0.000000
    18  C    6.843209   7.278004   0.000000
    19  C    8.246408   8.698917   1.547120   0.000000
    20  C    8.214261   8.742791   2.460429   1.544780   0.000000
    21  H    8.918918   9.414743   2.188400   1.083895   2.182093
    22  H    8.764568   9.121218   2.174479   1.084496   2.184892
    23  C    6.801751   7.329620   2.313995   2.384908   1.521973
    24  H    8.579314   9.196560   3.055821   2.186143   1.086105
    25  H    8.952899   9.434607   3.327464   2.207858   1.083111
    26  C    6.556924   7.175527   3.672262   3.809079   2.638213
    27  N    6.001677   6.559613   1.482867   2.406576   2.363094
    28  H    6.613361   6.915738   1.083287   2.186632   3.105942
    29  H    6.904723   7.359710   1.082344   2.217794   3.292603
    30  H    6.333067   6.990584   2.008476   2.681842   2.543702
    31  O    5.525112   6.195329   4.143966   4.653662   3.701145
    32  O    7.725933   8.348801   4.632338   4.372217   2.916371
    33  H    7.725914   8.378120   5.458555   5.305786   3.867118
    34  Cu   4.013278   4.660839   3.198905   4.425832   4.285164
    35  Cl   5.030510   5.866529   4.083396   5.111262   4.991438
    36  H    6.726465   7.130112   2.580499   2.723825   2.136034
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750736   0.000000
    23  C    3.241571   3.002898   0.000000
    24  H    2.352084   3.006178   2.147691   0.000000
    25  H    2.828988   2.382780   2.178805   1.756876   0.000000
    26  C    4.535703   4.465256   1.502188   2.816047   3.075872
    27  N    3.076655   3.213164   1.473034   2.763344   3.315655
    28  H    2.977001   2.325418   2.746329   3.907890   3.758729
    29  H    2.385148   2.874210   3.242830   3.645816   4.227780
    30  H    3.026226   3.675969   2.014821   2.523936   3.597516
    31  O    5.369852   5.348533   2.365370   3.842292   4.243869
    32  O    5.005625   4.948156   2.370217   2.891267   2.986917
    33  H    5.919739   5.900811   3.207542   3.758146   3.934221
    34  Cu   5.067567   5.130091   2.986577   4.583362   5.137375
    35  Cl   5.316165   6.075708   4.156971   4.797943   6.007733
    36  H    3.751842   2.970799   1.089753   3.026570   2.413574
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.424082   0.000000
    28  H    4.104402   2.102317   0.000000
    29  H    4.466175   2.102717   1.755896   0.000000
    30  H    2.634430   1.015771   2.892962   2.245502   0.000000
    31  O    1.211165   2.714979   4.491016   4.799011   2.893448
    32  O    1.308679   3.555743   5.110353   5.458194   3.632488
    33  H    1.872191   4.258350   5.918311   6.242196   4.277112
    34  Cu   3.050551   2.050286   3.379495   3.461602   2.368621
    35  Cl   4.062448   3.062856   4.718044   3.864978   2.495967
    36  H    2.076206   2.078962   2.566710   3.626271   2.902655
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.227379   0.000000
    33  H    2.321919   0.963132   0.000000
    34  Cu   2.425006   4.344917   4.684264   0.000000
    35  Cl   3.523416   5.109838   5.355548   2.289766   0.000000
    36  H    2.781668   2.860286   3.641595   3.271243   4.895461
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.269348   -2.445982    0.533732
      2          6           0       -1.001669   -2.166578   -0.250088
      3          6           0       -3.353355   -1.856495   -0.361686
      4          1           0       -2.242118   -1.939502    1.496384
      5          1           0       -2.404740   -3.505562    0.715235
      6          6           0       -2.686573   -0.571869   -0.891509
      7          1           0       -4.285819   -1.675388    0.160921
      8          1           0       -3.566255   -2.511214   -1.200047
      9          7           0       -1.221016   -0.810590   -0.851692
     10          1           0       -0.874412   -2.887626   -1.050638
     11          1           0       -0.117126   -2.169553    0.370782
     12          1           0       -0.872640   -0.820234   -1.798793
     13          6           0       -2.980014    0.628181   -0.030818
     14          1           0       -3.005825   -0.343623   -1.903649
     15          8           0       -2.065751    1.193252    0.537476
     16          8           0       -4.202155    1.057209    0.110515
     17          1           0       -4.848932    0.558816   -0.396927
     18          6           0        2.227035    0.144833   -2.048790
     19          6           0        3.672618   -0.377501   -1.872615
     20          6           0        3.794324   -0.756566   -0.380019
     21          1           0        4.400904    0.378692   -2.142057
     22          1           0        3.840092   -1.238314   -2.510647
     23          6           0        2.336722   -0.814613    0.054066
     24          1           0        4.313416    0.015657    0.180194
     25          1           0        4.310793   -1.695051   -0.219911
     26          6           0        1.946576   -0.744809    1.503025
     27          7           0        1.699747    0.297995   -0.671327
     28          1           0        1.613975   -0.570054   -2.584144
     29          1           0        2.165163    1.096911   -2.559856
     30          1           0        2.115824    1.153646   -0.315613
     31          8           0        0.862682   -0.319490    1.836490
     32          8           0        2.836350   -1.223772    2.334612
     33          1           0        2.493167   -1.202123    3.234268
     34         29           0       -0.204240    0.750673   -0.060108
     35         17           0        0.474696    2.883819    0.421308
     36          1           0        1.899650   -1.740947   -0.318002
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5020885      0.2535255      0.2202428
 Leave Link  202 at Mon Apr 11 12:21:21 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2172.6315686917 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2545
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     192
 GePol: Fraction of low-weight points (<1% of avg)   =       7.54%
 GePol: Cavity surface area                          =    337.312 Ang**2
 GePol: Cavity volume                                =    368.854 Ang**3
 Leave Link  301 at Mon Apr 11 12:21:22 2022, MaxMem=  1073741824 cpu:         7.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.42D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  3.08D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   483   483   483   483   483 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Mon Apr 11 12:21:24 2022, MaxMem=  1073741824 cpu:        14.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Apr 11 12:21:25 2022, MaxMem=  1073741824 cpu:         3.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84626703938    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Apr 11 12:21:28 2022, MaxMem=  1073741824 cpu:        50.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      741497 IEndB=      741497 NGot=  1073741824 MDV=  1073254624
 LenX=  1073254624 LenY=  1073016968
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19431075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.44D-15 for   2531.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.04D-15 for   2539   2465.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.22D-15 for   2529.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.05D-11 for   1763   1751.
 E= -2899.86471321618    
 DIIS: error= 5.09D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2899.86471321618     IErMin= 1 ErrMin= 5.09D-02
 ErrMax= 5.09D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D+01 BMatP= 1.97D+01
 IDIUse=3 WtCom= 4.91D-01 WtEn= 5.09D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.381 Goal=   None    Shift=    0.000
 Gap=     1.401 Goal=   None    Shift=    0.000
 GapD=    0.381 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=7.37D-01 MaxDP=1.66D+02              OVMax= 9.13D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.18D-01    CP:  2.12D+00
 E= -2900.93521419761     Delta-E=       -1.070500981433 Rises=F Damp=T
 DIIS: error= 3.31D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.93521419761     IErMin= 2 ErrMin= 3.31D-02
 ErrMax= 3.31D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D+00 BMatP= 1.97D+01
 IDIUse=3 WtCom= 6.69D-01 WtEn= 3.31D-01
 Coeff-Com: -0.435D+00 0.144D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.291D+00 0.129D+01
 Gap=     0.431 Goal=   None    Shift=    0.000
 Gap=     0.047 Goal=   None    Shift=    0.000
 RMSDP=1.68D-01 MaxDP=3.45D+01 DE=-1.07D+00 OVMax= 7.39D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.62D-02    CP:  8.84D-01  5.76D-01
 E= -2901.73156088225     Delta-E=       -0.796346684638 Rises=F Damp=F
 DIIS: error= 2.87D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.73156088225     IErMin= 3 ErrMin= 2.87D-02
 ErrMax= 2.87D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D+00 BMatP= 2.50D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.230D+00 0.358D-02 0.766D+00
 Coeff:      0.230D+00 0.358D-02 0.766D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.203 Goal=   None    Shift=    0.000
 RMSDP=7.25D-02 MaxDP=1.45D+01 DE=-7.96D-01 OVMax= 4.60D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.53D-02    CP:  6.43D-01  8.39D-02  2.62D-01
 E= -2902.01600575574     Delta-E=       -0.284444873492 Rises=F Damp=F
 DIIS: error= 2.36D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.01600575574     IErMin= 4 ErrMin= 2.36D-02
 ErrMax= 2.36D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D+00 BMatP= 2.50D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.000D+00 0.367D+00 0.633D+00
 Coeff:      0.000D+00 0.000D+00 0.367D+00 0.633D+00
 Gap=     0.433 Goal=   None    Shift=    0.000
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=2.76D-02 MaxDP=3.64D+00 DE=-2.84D-01 OVMax= 1.24D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.76D-03    CP:  6.08D-01  2.47D-01  6.98D-01  4.95D-01
 E= -2902.28208212723     Delta-E=       -0.266076371485 Rises=F Damp=F
 DIIS: error= 6.35D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.28208212723     IErMin= 5 ErrMin= 6.35D-03
 ErrMax= 6.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-01 BMatP= 2.50D+00
 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.35D-02
 Coeff-Com: -0.862D-01 0.106D+00 0.469D-02 0.292D+00 0.684D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.585D-01 0.941D+00
 Coeff:     -0.807D-01 0.992D-01 0.439D-02 0.277D+00 0.700D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.268 Goal=   None    Shift=    0.000
 RMSDP=5.24D-03 MaxDP=7.27D-01 DE=-2.66D-01 OVMax= 8.90D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.50D-03    CP:  6.03D-01  2.22D-01  6.24D-01  6.37D-01  1.08D+00
 E= -2902.31195244835     Delta-E=       -0.029870321126 Rises=F Damp=F
 DIIS: error= 1.41D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31195244835     IErMin= 6 ErrMin= 1.41D-03
 ErrMax= 1.41D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-02 BMatP= 2.24D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02
 Coeff-Com: -0.358D-01 0.626D-01-0.293D-01 0.715D-02 0.202D+00 0.794D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.353D-01 0.617D-01-0.289D-01 0.705D-02 0.199D+00 0.797D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=5.73D-03 MaxDP=1.27D+00 DE=-2.99D-02 OVMax= 1.77D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.34D-03    CP:  6.23D-01  2.58D-01  6.87D-01  5.80D-01  1.16D+00
                    CP:  1.10D+00
 E= -2902.31531916659     Delta-E=       -0.003366718243 Rises=F Damp=F
 DIIS: error= 7.91D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31531916659     IErMin= 7 ErrMin= 7.91D-04
 ErrMax= 7.91D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-03 BMatP= 1.56D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.91D-03
 Coeff-Com:  0.433D-02 0.403D-03-0.996D-02-0.565D-01-0.870D-01 0.311D+00
 Coeff-Com:  0.838D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.430D-02 0.400D-03-0.989D-02-0.561D-01-0.863D-01 0.308D+00
 Coeff:      0.839D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.17D-03 MaxDP=2.55D-01 DE=-3.37D-03 OVMax= 2.18D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.87D-04    CP:  6.28D-01  2.65D-01  6.95D-01  5.72D-01  1.15D+00
                    CP:  1.21D+00  1.17D+00
 E= -2902.31635201626     Delta-E=       -0.001032849662 Rises=F Damp=F
 DIIS: error= 2.96D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31635201626     IErMin= 8 ErrMin= 2.96D-04
 ErrMax= 2.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-04 BMatP= 1.80D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03
 Coeff-Com:  0.599D-02-0.731D-02 0.170D-02-0.233D-01-0.709D-01-0.906D-02
 Coeff-Com:  0.304D+00 0.799D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.597D-02-0.729D-02 0.169D-02-0.233D-01-0.707D-01-0.903D-02
 Coeff:      0.303D+00 0.800D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.00D-04 MaxDP=1.68D-01 DE=-1.03D-03 OVMax= 1.12D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.17D-04    CP:  6.30D-01  2.68D-01  7.00D-01  5.63D-01  1.11D+00
                    CP:  1.21D+00  1.25D+00  1.57D+00
 E= -2902.31655858041     Delta-E=       -0.000206564157 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31655858041     IErMin= 9 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 3.29D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com: -0.182D-03 0.424D-03 0.452D-02 0.280D-02-0.107D-01-0.835D-01
 Coeff-Com: -0.953D-01 0.340D+00 0.841D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.182D-03 0.423D-03 0.451D-02 0.280D-02-0.107D-01-0.833D-01
 Coeff:     -0.952D-01 0.340D+00 0.842D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.55D-04 MaxDP=1.52D-01 DE=-2.07D-04 OVMax= 5.94D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.03D-05    CP:  6.31D-01  2.70D-01  7.05D-01  5.53D-01  1.07D+00
                    CP:  1.17D+00  1.29D+00  2.06D+00  1.46D+00
 E= -2902.31661360973     Delta-E=       -0.000055029314 Rises=F Damp=F
 DIIS: error= 4.83D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31661360973     IErMin=10 ErrMin= 4.83D-05
 ErrMax= 4.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 1.50D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.529D-03 0.785D-03 0.182D-02 0.199D-02 0.254D-02-0.256D-01
 Coeff-Com: -0.501D-01 0.587D-02 0.210D+00 0.854D+00
 Coeff:     -0.529D-03 0.785D-03 0.182D-02 0.199D-02 0.254D-02-0.256D-01
 Coeff:     -0.501D-01 0.587D-02 0.210D+00 0.854D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.70D-04 MaxDP=7.81D-02 DE=-5.50D-05 OVMax= 1.32D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.17D-05    CP:  6.31D-01  2.71D-01  7.07D-01  5.49D-01  1.05D+00
                    CP:  1.15D+00  1.32D+00  2.23D+00  1.74D+00  1.44D+00
 E= -2902.31661999762     Delta-E=       -0.000006387895 Rises=F Damp=F
 DIIS: error= 1.90D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31661999762     IErMin=11 ErrMin= 1.90D-05
 ErrMax= 1.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-06 BMatP= 2.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.550D-04 0.223D-05-0.134D-03-0.771D-05 0.386D-02 0.920D-02
 Coeff-Com:  0.501D-02-0.758D-01-0.121D+00 0.366D+00 0.813D+00
 Coeff:     -0.550D-04 0.223D-05-0.134D-03-0.771D-05 0.386D-02 0.920D-02
 Coeff:      0.501D-02-0.758D-01-0.121D+00 0.366D+00 0.813D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=3.03D-02 DE=-6.39D-06 OVMax= 6.84D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.50D-05    CP:  6.32D-01  2.71D-01  7.08D-01  5.47D-01  1.04D+00
                    CP:  1.13D+00  1.33D+00  2.31D+00  1.86D+00  1.68D+00
                    CP:  1.27D+00
 E= -2902.31662185041     Delta-E=       -0.000001852785 Rises=F Damp=F
 DIIS: error= 1.49D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31662185041     IErMin=12 ErrMin= 1.49D-05
 ErrMax= 1.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-07 BMatP= 3.62D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-04-0.930D-04-0.286D-03-0.187D-03 0.672D-03 0.584D-02
 Coeff-Com:  0.744D-02-0.171D-01-0.579D-01-0.344D-01 0.207D+00 0.889D+00
 Coeff:      0.485D-04-0.930D-04-0.286D-03-0.187D-03 0.672D-03 0.584D-02
 Coeff:      0.744D-02-0.171D-01-0.579D-01-0.344D-01 0.207D+00 0.889D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.96D-05 MaxDP=1.26D-02 DE=-1.85D-06 OVMax= 5.70D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.43D-06    CP:  6.31D-01  2.71D-01  7.08D-01  5.47D-01  1.04D+00
                    CP:  1.13D+00  1.32D+00  2.33D+00  1.89D+00  1.74D+00
                    CP:  1.31D+00  1.20D+00
 E= -2902.31662262779     Delta-E=       -0.000000777384 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31662262779     IErMin=13 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 6.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-04-0.269D-04-0.494D-04 0.308D-04-0.767D-03-0.102D-02
 Coeff-Com: -0.601D-03 0.172D-01 0.234D-01-0.111D+00-0.198D+00 0.192D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.207D-04-0.269D-04-0.494D-04 0.308D-04-0.767D-03-0.102D-02
 Coeff:     -0.601D-03 0.172D-01 0.234D-01-0.111D+00-0.198D+00 0.192D+00
 Coeff:      0.108D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.20D-05 MaxDP=1.65D-03 DE=-7.77D-07 OVMax= 6.77D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.77D-06    CP:  6.32D-01  2.71D-01  7.08D-01  5.47D-01  1.04D+00
                    CP:  1.12D+00  1.32D+00  2.33D+00  1.89D+00  1.78D+00
                    CP:  1.38D+00  1.48D+00  1.49D+00
 E= -2902.31662331433     Delta-E=       -0.000000686535 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31662331433     IErMin=14 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 3.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.329D-04 0.800D-04 0.118D-03 0.848D-04-0.641D-03-0.329D-02
 Coeff-Com: -0.408D-02 0.130D-01 0.372D-01-0.146D-01-0.176D+00-0.444D+00
 Coeff-Com:  0.321D+00 0.127D+01
 Coeff:     -0.329D-04 0.800D-04 0.118D-03 0.848D-04-0.641D-03-0.329D-02
 Coeff:     -0.408D-02 0.130D-01 0.372D-01-0.146D-01-0.176D+00-0.444D+00
 Coeff:      0.321D+00 0.127D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=1.80D-03 DE=-6.87D-07 OVMax= 8.91D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.53D-06    CP:  6.32D-01  2.71D-01  7.08D-01  5.47D-01  1.04D+00
                    CP:  1.12D+00  1.32D+00  2.33D+00  1.88D+00  1.79D+00
                    CP:  1.41D+00  1.75D+00  2.11D+00  2.12D+00
 E= -2902.31662398305     Delta-E=       -0.000000668727 Rises=F Damp=F
 DIIS: error= 7.74D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.31662398305     IErMin=15 ErrMin= 7.74D-06
 ErrMax= 7.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 2.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-04-0.371D-04 0.821D-04 0.114D-04 0.572D-03 0.153D-03
 Coeff-Com: -0.101D-03-0.130D-01-0.151D-01 0.959D-01 0.159D+00-0.202D+00
 Coeff-Com: -0.906D+00 0.548D-01 0.183D+01
 Coeff:      0.113D-04-0.371D-04 0.821D-04 0.114D-04 0.572D-03 0.153D-03
 Coeff:     -0.101D-03-0.130D-01-0.151D-01 0.959D-01 0.159D+00-0.202D+00
 Coeff:     -0.906D+00 0.548D-01 0.183D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=2.55D-03 DE=-6.69D-07 OVMax= 1.30D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.29D-06    CP:  6.31D-01  2.71D-01  7.08D-01  5.47D-01  1.04D+00
                    CP:  1.12D+00  1.32D+00  2.33D+00  1.87D+00  1.79D+00
                    CP:  1.35D+00  2.04D+00  3.00D+00  3.00D+00  2.27D+00
 E= -2902.31662454875     Delta-E=       -0.000000565691 Rises=F Damp=F
 DIIS: error= 3.18D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31662454875     IErMin=16 ErrMin= 3.18D-06
 ErrMax= 3.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 1.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.670D-07-0.452D-06-0.230D-04-0.534D-04 0.328D-03 0.119D-02
 Coeff-Com:  0.164D-02-0.626D-02-0.161D-01 0.195D-01 0.889D-01 0.130D+00
 Coeff-Com: -0.258D+00-0.464D+00 0.302D+00 0.120D+01
 Coeff:     -0.670D-07-0.452D-06-0.230D-04-0.534D-04 0.328D-03 0.119D-02
 Coeff:      0.164D-02-0.626D-02-0.161D-01 0.195D-01 0.889D-01 0.130D+00
 Coeff:     -0.258D+00-0.464D+00 0.302D+00 0.120D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.60D-06 MaxDP=1.24D-03 DE=-5.66D-07 OVMax= 6.15D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.02D-06    CP:  6.32D-01  2.71D-01  7.08D-01  5.47D-01  1.04D+00
                    CP:  1.12D+00  1.32D+00  2.34D+00  1.87D+00  1.80D+00
                    CP:  1.34D+00  2.17D+00  3.00D+00  3.00D+00  2.97D+00
                    CP:  1.91D+00
 E= -2902.31662466270     Delta-E=       -0.000000113957 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.31662466270     IErMin=17 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 3.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-05 0.682D-06-0.203D-04-0.891D-05-0.109D-03 0.153D-04
 Coeff-Com:  0.121D-03 0.319D-02 0.274D-02-0.242D-01-0.340D-01 0.787D-01
 Coeff-Com:  0.221D+00-0.946D-01-0.486D+00 0.208D+00 0.112D+01
 Coeff:      0.155D-05 0.682D-06-0.203D-04-0.891D-05-0.109D-03 0.153D-04
 Coeff:      0.121D-03 0.319D-02 0.274D-02-0.242D-01-0.340D-01 0.787D-01
 Coeff:      0.221D+00-0.946D-01-0.486D+00 0.208D+00 0.112D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.20D-06 MaxDP=6.78D-04 DE=-1.14D-07 OVMax= 2.42D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  6.32D-01  2.71D-01  7.08D-01  5.47D-01  1.04D+00
                    CP:  1.12D+00  1.33D+00  2.34D+00  1.87D+00  1.81D+00
                    CP:  1.34D+00  2.24D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00  1.38D+00
 E= -2902.31662468176     Delta-E=       -0.000000019061 Rises=F Damp=F
 DIIS: error= 6.11D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.31662468176     IErMin=18 ErrMin= 6.11D-07
 ErrMax= 6.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 7.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.346D-05 0.725D-05-0.306D-05 0.157D-04-0.102D-03-0.214D-03
 Coeff-Com: -0.339D-03 0.192D-02 0.409D-02-0.936D-02-0.276D-01-0.157D-01
 Coeff-Com:  0.104D+00 0.984D-01-0.167D+00-0.265D+00 0.199D+00 0.108D+01
 Coeff:     -0.346D-05 0.725D-05-0.306D-05 0.157D-04-0.102D-03-0.214D-03
 Coeff:     -0.339D-03 0.192D-02 0.409D-02-0.936D-02-0.276D-01-0.157D-01
 Coeff:      0.104D+00 0.984D-01-0.167D+00-0.265D+00 0.199D+00 0.108D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.08D-06 MaxDP=6.00D-04 DE=-1.91D-08 OVMax= 7.73D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.14D-07    CP:  6.32D-01  2.71D-01  7.08D-01  5.47D-01  1.04D+00
                    CP:  1.12D+00  1.32D+00  2.34D+00  1.87D+00  1.81D+00
                    CP:  1.35D+00  2.26D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00  1.55D+00  1.44D+00
 E= -2902.31662468509     Delta-E=       -0.000000003321 Rises=F Damp=F
 DIIS: error= 2.63D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.31662468509     IErMin=19 ErrMin= 2.63D-07
 ErrMax= 2.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-10 BMatP= 1.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-06-0.133D-05 0.274D-05 0.505D-05-0.305D-05-0.230D-04
 Coeff-Com: -0.769D-04-0.318D-03 0.128D-03 0.286D-02 0.205D-02-0.186D-01
 Coeff-Com: -0.249D-01 0.364D-01 0.675D-01-0.883D-01-0.204D+00 0.205D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.286D-06-0.133D-05 0.274D-05 0.505D-05-0.305D-05-0.230D-04
 Coeff:     -0.769D-04-0.318D-03 0.128D-03 0.286D-02 0.205D-02-0.186D-01
 Coeff:     -0.249D-01 0.364D-01 0.675D-01-0.883D-01-0.204D+00 0.205D+00
 Coeff:      0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.90D-07 MaxDP=2.29D-04 DE=-3.32D-09 OVMax= 2.04D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.51D-07    CP:  6.32D-01  2.71D-01  7.08D-01  5.47D-01  1.04D+00
                    CP:  1.12D+00  1.33D+00  2.34D+00  1.87D+00  1.81D+00
                    CP:  1.35D+00  2.27D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.38D+00  1.62D+00  1.60D+00  1.34D+00
 E= -2902.31662468590     Delta-E=       -0.000000000817 Rises=F Damp=F
 DIIS: error= 2.06D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31662468590     IErMin=20 ErrMin= 2.06D-07
 ErrMax= 2.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 5.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.634D-06-0.140D-05 0.128D-05-0.432D-05 0.218D-04 0.525D-04
 Coeff-Com:  0.752D-04-0.526D-03-0.101D-02 0.264D-02 0.703D-02-0.270D-03
 Coeff-Com: -0.285D-01-0.164D-01 0.531D-01 0.468D-01-0.944D-01-0.230D+00
 Coeff-Com:  0.224D+00 0.104D+01
 Coeff:      0.634D-06-0.140D-05 0.128D-05-0.432D-05 0.218D-04 0.525D-04
 Coeff:      0.752D-04-0.526D-03-0.101D-02 0.264D-02 0.703D-02-0.270D-03
 Coeff:     -0.285D-01-0.164D-01 0.531D-01 0.468D-01-0.944D-01-0.230D+00
 Coeff:      0.224D+00 0.104D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.90D-07 MaxDP=2.19D-04 DE=-8.17D-10 OVMax= 1.16D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.31662468566     Delta-E=        0.000000000240 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.31662468590     IErMin=20 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-11 BMatP= 1.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.449D-06-0.363D-06-0.251D-05 0.233D-05 0.345D-05 0.226D-04
 Coeff-Com:  0.110D-03-0.322D-04-0.775D-03-0.530D-03 0.532D-02 0.709D-02
 Coeff-Com: -0.114D-01-0.195D-01 0.296D-01 0.601D-01-0.773D-01-0.327D+00
 Coeff-Com:  0.834D-01 0.125D+01
 Coeff:      0.449D-06-0.363D-06-0.251D-05 0.233D-05 0.345D-05 0.226D-04
 Coeff:      0.110D-03-0.322D-04-0.775D-03-0.530D-03 0.532D-02 0.709D-02
 Coeff:     -0.114D-01-0.195D-01 0.296D-01 0.601D-01-0.773D-01-0.327D+00
 Coeff:      0.834D-01 0.125D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.43D-07 MaxDP=1.17D-04 DE= 2.40D-10 OVMax= 1.22D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.02D-07    CP:  1.00D+00
 E= -2902.31662468590     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.31662468590     IErMin=20 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-11 BMatP= 7.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.373D-06 0.149D-05-0.581D-05-0.206D-04-0.241D-04 0.201D-03
 Coeff-Com:  0.340D-03-0.992D-03-0.241D-02 0.146D-02 0.110D-01 0.254D-02
 Coeff-Com: -0.228D-01-0.797D-02 0.494D-01 0.607D-01-0.178D+00-0.352D+00
 Coeff-Com:  0.344D+00 0.109D+01
 Coeff:     -0.373D-06 0.149D-05-0.581D-05-0.206D-04-0.241D-04 0.201D-03
 Coeff:      0.340D-03-0.992D-03-0.241D-02 0.146D-02 0.110D-01 0.254D-02
 Coeff:     -0.228D-01-0.797D-02 0.494D-01 0.607D-01-0.178D+00-0.352D+00
 Coeff:      0.344D+00 0.109D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.17D-07 MaxDP=6.50D-05 DE=-2.36D-10 OVMax= 1.04D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.22D-07    CP:  1.00D+00  1.55D+00
 E= -2902.31662468607     Delta-E=       -0.000000000168 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31662468607     IErMin=20 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 4.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-05-0.201D-05 0.395D-05-0.341D-05-0.962D-04-0.362D-04
 Coeff-Com:  0.548D-03 0.552D-03-0.338D-02-0.524D-02 0.700D-02 0.136D-01
 Coeff-Com: -0.182D-01-0.409D-01 0.468D-01 0.211D+00-0.207D-01-0.825D+00
 Coeff-Com: -0.736D-01 0.171D+01
 Coeff:      0.119D-05-0.201D-05 0.395D-05-0.341D-05-0.962D-04-0.362D-04
 Coeff:      0.548D-03 0.552D-03-0.338D-02-0.524D-02 0.700D-02 0.136D-01
 Coeff:     -0.182D-01-0.409D-01 0.468D-01 0.211D+00-0.207D-01-0.825D+00
 Coeff:     -0.736D-01 0.171D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.42D-07 MaxDP=9.78D-05 DE=-1.68D-10 OVMax= 1.39D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.36D-08    CP:  1.00D+00  2.25D+00  2.31D+00
 E= -2902.31662468611     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 7.37D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31662468611     IErMin=20 ErrMin= 7.37D-08
 ErrMax= 7.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 2.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.459D-05 0.136D-04 0.206D-05-0.112D-03-0.190D-03 0.428D-03
 Coeff-Com:  0.117D-02-0.887D-03-0.493D-02-0.564D-03 0.111D-01 0.248D-02
 Coeff-Com: -0.297D-01-0.261D-01 0.119D+00 0.215D+00-0.272D+00-0.736D+00
 Coeff-Com:  0.659D-01 0.166D+01
 Coeff:      0.459D-05 0.136D-04 0.206D-05-0.112D-03-0.190D-03 0.428D-03
 Coeff:      0.117D-02-0.887D-03-0.493D-02-0.564D-03 0.111D-01 0.248D-02
 Coeff:     -0.297D-01-0.261D-01 0.119D+00 0.215D+00-0.272D+00-0.736D+00
 Coeff:      0.659D-01 0.166D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.68D-07 MaxDP=7.51D-05 DE=-4.09D-11 OVMax= 1.43D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.38D-08    CP:  1.00D+00  2.84D+00  3.00D+00  1.75D+00
 E= -2902.31662468624     Delta-E=       -0.000000000127 Rises=F Damp=F
 DIIS: error= 2.54D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31662468624     IErMin=20 ErrMin= 2.54D-08
 ErrMax= 2.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 1.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.469D-05-0.570D-05 0.467D-04 0.412D-04-0.229D-03-0.329D-03
 Coeff-Com:  0.673D-03 0.206D-02-0.130D-02-0.410D-02 0.422D-02 0.849D-02
 Coeff-Com: -0.147D-01-0.433D-01 0.503D-01 0.212D+00-0.159D+00-0.612D+00
 Coeff-Com:  0.493D+00 0.106D+01
 Coeff:     -0.469D-05-0.570D-05 0.467D-04 0.412D-04-0.229D-03-0.329D-03
 Coeff:      0.673D-03 0.206D-02-0.130D-02-0.410D-02 0.422D-02 0.849D-02
 Coeff:     -0.147D-01-0.433D-01 0.503D-01 0.212D+00-0.159D+00-0.612D+00
 Coeff:      0.493D+00 0.106D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.04D-07 MaxDP=4.50D-05 DE=-1.27D-10 OVMax= 6.25D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.95D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.02D+00  1.44D+00
 E= -2902.31662468622     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 8.32D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.31662468624     IErMin=20 ErrMin= 8.32D-09
 ErrMax= 8.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-13 BMatP= 2.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-05 0.117D-04 0.100D-04-0.574D-04-0.746D-04 0.423D-03
 Coeff-Com:  0.599D-03-0.725D-03-0.166D-02 0.130D-02 0.546D-02-0.159D-03
 Coeff-Com: -0.275D-01-0.243D-01 0.858D-01 0.112D+00-0.135D+00-0.250D+00
 Coeff-Com:  0.242D+00 0.993D+00
 Coeff:      0.316D-05 0.117D-04 0.100D-04-0.574D-04-0.746D-04 0.423D-03
 Coeff:      0.599D-03-0.725D-03-0.166D-02 0.130D-02 0.546D-02-0.159D-03
 Coeff:     -0.275D-01-0.243D-01 0.858D-01 0.112D+00-0.135D+00-0.250D+00
 Coeff:      0.242D+00 0.993D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.97D-08 MaxDP=1.65D-05 DE= 1.55D-11 OVMax= 1.75D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.22D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.13D+00  1.56D+00
                    CP:  1.52D+00
 E= -2902.31662468616     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 3.37D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.31662468624     IErMin=20 ErrMin= 3.37D-09
 ErrMax= 3.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-13 BMatP= 4.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-05-0.175D-05 0.824D-06 0.141D-04 0.131D-03 0.447D-04
 Coeff-Com: -0.218D-03-0.308D-03 0.114D-03 0.176D-02 0.151D-02-0.852D-02
 Coeff-Com: -0.176D-01 0.150D-01 0.682D-01 0.126D-01-0.152D+00-0.473D-01
 Coeff-Com:  0.342D+00 0.785D+00
 Coeff:     -0.175D-05-0.175D-05 0.824D-06 0.141D-04 0.131D-03 0.447D-04
 Coeff:     -0.218D-03-0.308D-03 0.114D-03 0.176D-02 0.151D-02-0.852D-02
 Coeff:     -0.176D-01 0.150D-01 0.682D-01 0.126D-01-0.152D+00-0.473D-01
 Coeff:      0.342D+00 0.785D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=4.27D-06 DE= 6.00D-11 OVMax= 2.98D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.87D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.16D+00  1.55D+00
                    CP:  1.62D+00  1.22D+00
 E= -2902.31662468619     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 1.58D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2902.31662468624     IErMin=20 ErrMin= 1.58D-09
 ErrMax= 1.58D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-14 BMatP= 1.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-05 0.814D-05 0.704D-05-0.389D-04-0.990D-04 0.521D-04
 Coeff-Com:  0.217D-03-0.876D-04-0.540D-03 0.234D-03 0.233D-02 0.278D-03
 Coeff-Com: -0.114D-01-0.106D-03 0.293D-01-0.142D-02-0.627D-01-0.807D-01
 Coeff-Com:  0.231D+00 0.894D+00
 Coeff:      0.142D-05 0.814D-05 0.704D-05-0.389D-04-0.990D-04 0.521D-04
 Coeff:      0.217D-03-0.876D-04-0.540D-03 0.234D-03 0.233D-02 0.278D-03
 Coeff:     -0.114D-01-0.106D-03 0.293D-01-0.142D-02-0.627D-01-0.807D-01
 Coeff:      0.231D+00 0.894D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.70D-09 MaxDP=2.17D-06 DE=-2.91D-11 OVMax= 7.86D-08

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  4.43D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.14D+00  1.57D+00
                    CP:  1.60D+00  1.19D+00  8.50D-01
 E= -2902.31662468618     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 1.36D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2902.31662468624     IErMin=20 ErrMin= 1.36D-09
 ErrMax= 1.36D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-15 BMatP= 2.41D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.76D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.39D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.00D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.01D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.24D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.513D-04-0.904D-04-0.284D-03 0.234D-03 0.182D-02 0.937D-03
 Coeff-Com: -0.588D-02-0.619D-02 0.716D-02 0.157D-01-0.672D-02-0.524D-01
 Coeff-Com: -0.794D-01 0.132D+00 0.993D+00
 Coeff:      0.513D-04-0.904D-04-0.284D-03 0.234D-03 0.182D-02 0.937D-03
 Coeff:     -0.588D-02-0.619D-02 0.716D-02 0.157D-01-0.672D-02-0.524D-01
 Coeff:     -0.794D-01 0.132D+00 0.993D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.84D-09 MaxDP=4.07D-07 DE= 8.19D-12 OVMax= 4.91D-08

 Error on total polarization charges =  0.01537
 SCF Done:  E(UBHandHLYP) =  -2902.31662469     A.U. after   29 cycles
            NFock= 29  Conv=0.18D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892882157624D+03 PE=-1.120752089530D+04 EE= 3.239690544301D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Apr 11 12:29:18 2022, MaxMem=  1073741824 cpu:      7415.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.12900231D+03


 **** Warning!!: The largest beta MO coefficient is  0.12800375D+03

 Leave Link  801 at Mon Apr 11 12:29:18 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Mon Apr 11 12:29:21 2022, MaxMem=  1073741824 cpu:        38.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Apr 11 12:29:22 2022, MaxMem=  1073741824 cpu:         3.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     247
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Apr 11 12:38:08 2022, MaxMem=  1073741824 cpu:      8260.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.50D+02 3.06D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.23D+01 6.33D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 2.97D-01 1.64D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.55D-03 5.36D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 4.82D-05 6.46D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 4.17D-07 5.72D-05.
    106 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.22D-09 3.64D-06.
     39 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 3.86D-11 5.23D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 3.16D-13 2.59D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 1.07D-14 4.58D-09.
      3 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 9.51D-15 8.16D-09.
      2 vectors produced by pass 11 Test12= 6.73D-14 1.00D-09 XBig12= 8.40D-15 6.07D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   804 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Apr 11 13:22:35 2022, MaxMem=  1073741824 cpu:     42486.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42345-102.74929 -39.82447 -34.88728 -34.88443
 Alpha  occ. eigenvalues --  -34.85290 -19.80434 -19.79031 -19.76034 -19.73915
 Alpha  occ. eigenvalues --  -14.88710 -14.87806 -10.79670 -10.78187 -10.68321
 Alpha  occ. eigenvalues --  -10.67068 -10.64691 -10.64191 -10.62369 -10.61158
 Alpha  occ. eigenvalues --  -10.61042 -10.60401  -9.82724  -7.47787  -7.47479
 Alpha  occ. eigenvalues --   -7.47466  -4.80563  -3.25301  -3.24751  -3.18351
 Alpha  occ. eigenvalues --   -1.32113  -1.30574  -1.23272  -1.20818  -1.11315
 Alpha  occ. eigenvalues --   -1.11006  -0.92792  -0.91167  -0.90025  -0.89094
 Alpha  occ. eigenvalues --   -0.86881  -0.79166  -0.78763  -0.75683  -0.73467
 Alpha  occ. eigenvalues --   -0.71425  -0.70409  -0.66598  -0.65536  -0.64805
 Alpha  occ. eigenvalues --   -0.64382  -0.62635  -0.61376  -0.60130  -0.58841
 Alpha  occ. eigenvalues --   -0.58266  -0.57390  -0.56568  -0.55522  -0.55012
 Alpha  occ. eigenvalues --   -0.54616  -0.54279  -0.53415  -0.52938  -0.52473
 Alpha  occ. eigenvalues --   -0.51765  -0.49651  -0.48483  -0.48160  -0.46126
 Alpha  occ. eigenvalues --   -0.45889  -0.45419  -0.44535  -0.44222  -0.43818
 Alpha  occ. eigenvalues --   -0.43308  -0.42947  -0.41701  -0.40982  -0.40670
 Alpha  occ. eigenvalues --   -0.39311  -0.38482  -0.34726  -0.34490  -0.34269
 Alpha virt. eigenvalues --   -0.00533   0.00239   0.01079   0.01698   0.01827
 Alpha virt. eigenvalues --    0.02032   0.02903   0.03271   0.03830   0.04286
 Alpha virt. eigenvalues --    0.04817   0.05067   0.05357   0.05577   0.06521
 Alpha virt. eigenvalues --    0.06675   0.07019   0.07884   0.08516   0.08763
 Alpha virt. eigenvalues --    0.08800   0.09309   0.09489   0.10109   0.10166
 Alpha virt. eigenvalues --    0.10635   0.10929   0.11696   0.11890   0.12104
 Alpha virt. eigenvalues --    0.12867   0.13144   0.13251   0.13560   0.13672
 Alpha virt. eigenvalues --    0.14348   0.14653   0.14731   0.15118   0.15346
 Alpha virt. eigenvalues --    0.15434   0.15831   0.16317   0.16629   0.16838
 Alpha virt. eigenvalues --    0.17112   0.17414   0.17662   0.17815   0.18291
 Alpha virt. eigenvalues --    0.18354   0.18597   0.18938   0.19073   0.19354
 Alpha virt. eigenvalues --    0.19729   0.19955   0.20468   0.20522   0.20857
 Alpha virt. eigenvalues --    0.21196   0.21902   0.22119   0.22212   0.22621
 Alpha virt. eigenvalues --    0.23252   0.23743   0.23952   0.24488   0.24950
 Alpha virt. eigenvalues --    0.25380   0.25678   0.25876   0.26921   0.27307
 Alpha virt. eigenvalues --    0.27451   0.28055   0.28408   0.28791   0.29530
 Alpha virt. eigenvalues --    0.29975   0.30386   0.31102   0.31222   0.31566
 Alpha virt. eigenvalues --    0.31804   0.32158   0.32706   0.33054   0.33338
 Alpha virt. eigenvalues --    0.33595   0.33700   0.34653   0.34715   0.35082
 Alpha virt. eigenvalues --    0.35341   0.36165   0.36228   0.37295   0.37677
 Alpha virt. eigenvalues --    0.38263   0.38295   0.38722   0.39532   0.39971
 Alpha virt. eigenvalues --    0.40434   0.40902   0.41761   0.42251   0.42496
 Alpha virt. eigenvalues --    0.43264   0.43675   0.43724   0.44784   0.44935
 Alpha virt. eigenvalues --    0.45641   0.45978   0.46282   0.47075   0.47563
 Alpha virt. eigenvalues --    0.48308   0.48786   0.48969   0.50572   0.51054
 Alpha virt. eigenvalues --    0.51989   0.52048   0.53224   0.54955   0.55722
 Alpha virt. eigenvalues --    0.56612   0.59199   0.60841   0.61498   0.62367
 Alpha virt. eigenvalues --    0.66444   0.66979   0.72655   0.74925   0.75840
 Alpha virt. eigenvalues --    0.76393   0.77531   0.78712   0.78911   0.79668
 Alpha virt. eigenvalues --    0.80328   0.81196   0.81350   0.82246   0.82537
 Alpha virt. eigenvalues --    0.82989   0.83495   0.83820   0.84149   0.85401
 Alpha virt. eigenvalues --    0.86666   0.87498   0.88043   0.89487   0.90054
 Alpha virt. eigenvalues --    0.91969   0.92275   0.93167   0.93473   0.95106
 Alpha virt. eigenvalues --    0.95728   0.97056   0.97946   1.01097   1.01785
 Alpha virt. eigenvalues --    1.03132   1.04229   1.04884   1.06673   1.07896
 Alpha virt. eigenvalues --    1.08401   1.09759   1.10697   1.10945   1.11711
 Alpha virt. eigenvalues --    1.12564   1.12820   1.13823   1.14257   1.15838
 Alpha virt. eigenvalues --    1.16413   1.17605   1.19594   1.20645   1.21289
 Alpha virt. eigenvalues --    1.21762   1.22492   1.23619   1.24267   1.25085
 Alpha virt. eigenvalues --    1.25889   1.26155   1.27602   1.28195   1.29337
 Alpha virt. eigenvalues --    1.30921   1.31643   1.32880   1.33525   1.34576
 Alpha virt. eigenvalues --    1.36569   1.37975   1.39180   1.40140   1.40964
 Alpha virt. eigenvalues --    1.41197   1.42757   1.46477   1.47227   1.48205
 Alpha virt. eigenvalues --    1.48947   1.49984   1.51263   1.51935   1.52392
 Alpha virt. eigenvalues --    1.54679   1.56623   1.58056   1.58623   1.59965
 Alpha virt. eigenvalues --    1.63048   1.64488   1.65926   1.66416   1.68127
 Alpha virt. eigenvalues --    1.70331   1.71560   1.73127   1.75041   1.76013
 Alpha virt. eigenvalues --    1.78226   1.78726   1.78866   1.81477   1.82460
 Alpha virt. eigenvalues --    1.83245   1.84931   1.86570   1.87254   1.87818
 Alpha virt. eigenvalues --    1.90135   1.91385   1.92597   1.93142   1.94942
 Alpha virt. eigenvalues --    1.95529   1.96575   1.97305   1.98838   2.00024
 Alpha virt. eigenvalues --    2.00599   2.01211   2.03098   2.04447   2.05054
 Alpha virt. eigenvalues --    2.06589   2.07454   2.08802   2.10293   2.10708
 Alpha virt. eigenvalues --    2.13084   2.14320   2.15375   2.17986   2.18428
 Alpha virt. eigenvalues --    2.19639   2.19966   2.21557   2.22558   2.23977
 Alpha virt. eigenvalues --    2.24948   2.26904   2.28563   2.30544   2.33036
 Alpha virt. eigenvalues --    2.34640   2.35581   2.36826   2.39020   2.39637
 Alpha virt. eigenvalues --    2.41210   2.41810   2.43503   2.44068   2.45770
 Alpha virt. eigenvalues --    2.46056   2.47234   2.48217   2.49294   2.50101
 Alpha virt. eigenvalues --    2.51700   2.51829   2.52766   2.53210   2.54440
 Alpha virt. eigenvalues --    2.54998   2.55607   2.57079   2.58024   2.59218
 Alpha virt. eigenvalues --    2.59978   2.61117   2.62761   2.63395   2.64693
 Alpha virt. eigenvalues --    2.65504   2.65914   2.66602   2.67631   2.68088
 Alpha virt. eigenvalues --    2.69251   2.70012   2.71203   2.71738   2.72500
 Alpha virt. eigenvalues --    2.73183   2.73421   2.74527   2.76283   2.77502
 Alpha virt. eigenvalues --    2.79106   2.80522   2.82436   2.83532   2.84961
 Alpha virt. eigenvalues --    2.86270   2.87447   2.90021   2.90276   2.91202
 Alpha virt. eigenvalues --    2.92530   2.93547   2.93626   2.96175   2.98088
 Alpha virt. eigenvalues --    2.99203   3.00450   3.01740   3.02651   3.04678
 Alpha virt. eigenvalues --    3.06403   3.09380   3.10421   3.11756   3.12441
 Alpha virt. eigenvalues --    3.14117   3.15715   3.16247   3.19269   3.23181
 Alpha virt. eigenvalues --    3.25246   3.27123   3.37048   3.39806   3.42745
 Alpha virt. eigenvalues --    3.45646   3.47571   3.48194   3.50237   3.52842
 Alpha virt. eigenvalues --    3.55949   3.56200   3.57830   3.61540   3.66143
 Alpha virt. eigenvalues --    3.66625   3.67551   3.68627   3.70388   3.74500
 Alpha virt. eigenvalues --    3.74974   3.78785   3.97507   4.11255   4.27280
 Alpha virt. eigenvalues --    4.51984   4.54056   4.56714   4.59597   4.60353
 Alpha virt. eigenvalues --    4.63621   4.66702   4.67228   4.69822   4.73386
 Alpha virt. eigenvalues --    4.85254   4.92039   4.96608   4.97854   5.02278
 Alpha virt. eigenvalues --    5.07853   5.11396  41.25254
  Beta  occ. eigenvalues -- -325.42306-102.74864 -39.79605 -34.85181 -34.85131
  Beta  occ. eigenvalues --  -34.84532 -19.80430 -19.79031 -19.75841 -19.73920
  Beta  occ. eigenvalues --  -14.88487 -14.87553 -10.79669 -10.78187 -10.68324
  Beta  occ. eigenvalues --  -10.67074 -10.64699 -10.64193 -10.62369 -10.61150
  Beta  occ. eigenvalues --  -10.61041 -10.60391  -9.82660  -7.47570  -7.47441
  Beta  occ. eigenvalues --   -7.47429  -4.74140  -3.16350  -3.15190  -3.15119
  Beta  occ. eigenvalues --   -1.31988  -1.30576  -1.23002  -1.20822  -1.11005
  Beta  occ. eigenvalues --   -1.10675  -0.92667  -0.91014  -0.89999  -0.89051
  Beta  occ. eigenvalues --   -0.86358  -0.78987  -0.78734  -0.75499  -0.73388
  Beta  occ. eigenvalues --   -0.71295  -0.70341  -0.65573  -0.65380  -0.64528
  Beta  occ. eigenvalues --   -0.63013  -0.62378  -0.60177  -0.58515  -0.57979
  Beta  occ. eigenvalues --   -0.57104  -0.56749  -0.55322  -0.54130  -0.53342
  Beta  occ. eigenvalues --   -0.52793  -0.52223  -0.51561  -0.51492  -0.50815
  Beta  occ. eigenvalues --   -0.49262  -0.48263  -0.47728  -0.45955  -0.45903
  Beta  occ. eigenvalues --   -0.45315  -0.44655  -0.44097  -0.43994  -0.43283
  Beta  occ. eigenvalues --   -0.43014  -0.41397  -0.41050  -0.40708  -0.39727
  Beta  occ. eigenvalues --   -0.38577  -0.37247  -0.34272  -0.34244
  Beta virt. eigenvalues --   -0.04146  -0.00455   0.00306   0.01100   0.01708
  Beta virt. eigenvalues --    0.01839   0.02039   0.02956   0.03284   0.03840
  Beta virt. eigenvalues --    0.04295   0.04845   0.05081   0.05377   0.05588
  Beta virt. eigenvalues --    0.06550   0.06686   0.07057   0.07900   0.08539
  Beta virt. eigenvalues --    0.08777   0.08824   0.09341   0.09526   0.10126
  Beta virt. eigenvalues --    0.10159   0.10651   0.10976   0.11710   0.11911
  Beta virt. eigenvalues --    0.12164   0.12919   0.13160   0.13282   0.13569
  Beta virt. eigenvalues --    0.13736   0.14392   0.14675   0.14768   0.15149
  Beta virt. eigenvalues --    0.15365   0.15454   0.15880   0.16350   0.16662
  Beta virt. eigenvalues --    0.16848   0.17146   0.17423   0.17742   0.17842
  Beta virt. eigenvalues --    0.18307   0.18374   0.18616   0.18962   0.19112
  Beta virt. eigenvalues --    0.19377   0.19733   0.19986   0.20499   0.20538
  Beta virt. eigenvalues --    0.20876   0.21212   0.21932   0.22138   0.22254
  Beta virt. eigenvalues --    0.22653   0.23289   0.23776   0.24001   0.24535
  Beta virt. eigenvalues --    0.24977   0.25424   0.25697   0.25907   0.26953
  Beta virt. eigenvalues --    0.27368   0.27481   0.28086   0.28432   0.28865
  Beta virt. eigenvalues --    0.29560   0.30026   0.30434   0.31181   0.31248
  Beta virt. eigenvalues --    0.31641   0.31833   0.32191   0.32736   0.33102
  Beta virt. eigenvalues --    0.33358   0.33612   0.33744   0.34690   0.34771
  Beta virt. eigenvalues --    0.35128   0.35364   0.36203   0.36264   0.37350
  Beta virt. eigenvalues --    0.37752   0.38321   0.38347   0.38757   0.39640
  Beta virt. eigenvalues --    0.40018   0.40490   0.40943   0.41843   0.42311
  Beta virt. eigenvalues --    0.42623   0.43327   0.43724   0.43779   0.44822
  Beta virt. eigenvalues --    0.44990   0.45710   0.46011   0.46346   0.47104
  Beta virt. eigenvalues --    0.47645   0.48334   0.48868   0.49028   0.50599
  Beta virt. eigenvalues --    0.51173   0.52065   0.52123   0.53305   0.55051
  Beta virt. eigenvalues --    0.55835   0.56718   0.59308   0.60884   0.61730
  Beta virt. eigenvalues --    0.62469   0.66817   0.67223   0.72832   0.74962
  Beta virt. eigenvalues --    0.75968   0.76473   0.77605   0.78772   0.78963
  Beta virt. eigenvalues --    0.79717   0.80390   0.81275   0.81364   0.82292
  Beta virt. eigenvalues --    0.82593   0.83014   0.83553   0.83867   0.84216
  Beta virt. eigenvalues --    0.85479   0.86711   0.87539   0.88072   0.89561
  Beta virt. eigenvalues --    0.90412   0.92035   0.92312   0.93335   0.93502
  Beta virt. eigenvalues --    0.95163   0.95784   0.97160   0.97983   1.01174
  Beta virt. eigenvalues --    1.02077   1.03299   1.04436   1.04946   1.06759
  Beta virt. eigenvalues --    1.08236   1.08508   1.09969   1.10804   1.11185
  Beta virt. eigenvalues --    1.11897   1.12655   1.13070   1.13912   1.14304
  Beta virt. eigenvalues --    1.15914   1.16529   1.17788   1.19646   1.20732
  Beta virt. eigenvalues --    1.21351   1.21798   1.22570   1.23659   1.24327
  Beta virt. eigenvalues --    1.25124   1.25959   1.26255   1.27640   1.28275
  Beta virt. eigenvalues --    1.29504   1.30992   1.31716   1.33009   1.33586
  Beta virt. eigenvalues --    1.34609   1.36681   1.38013   1.39309   1.40188
  Beta virt. eigenvalues --    1.41110   1.41304   1.42802   1.46638   1.47264
  Beta virt. eigenvalues --    1.48271   1.49003   1.50073   1.51341   1.51967
  Beta virt. eigenvalues --    1.52541   1.54762   1.56733   1.58117   1.58672
  Beta virt. eigenvalues --    1.60157   1.63153   1.64577   1.66072   1.66455
  Beta virt. eigenvalues --    1.68197   1.70412   1.71634   1.73164   1.75134
  Beta virt. eigenvalues --    1.76105   1.78321   1.78842   1.79237   1.81610
  Beta virt. eigenvalues --    1.82526   1.83329   1.85096   1.86649   1.87374
  Beta virt. eigenvalues --    1.87937   1.90230   1.91469   1.92668   1.93214
  Beta virt. eigenvalues --    1.95024   1.95625   1.96761   1.97367   1.98986
  Beta virt. eigenvalues --    2.00097   2.00675   2.01264   2.03223   2.04538
  Beta virt. eigenvalues --    2.05179   2.06726   2.07529   2.08887   2.10386
  Beta virt. eigenvalues --    2.10808   2.13157   2.14405   2.15462   2.18026
  Beta virt. eigenvalues --    2.18537   2.19689   2.20250   2.21686   2.22720
  Beta virt. eigenvalues --    2.24036   2.25022   2.27063   2.29050   2.30942
  Beta virt. eigenvalues --    2.33103   2.34777   2.35727   2.37032   2.39132
  Beta virt. eigenvalues --    2.39930   2.41386   2.41912   2.43707   2.44447
  Beta virt. eigenvalues --    2.45997   2.46197   2.47511   2.48532   2.49668
  Beta virt. eigenvalues --    2.50306   2.51874   2.52308   2.52981   2.53379
  Beta virt. eigenvalues --    2.54731   2.55218   2.55849   2.57225   2.58582
  Beta virt. eigenvalues --    2.59333   2.60142   2.61412   2.62884   2.63468
  Beta virt. eigenvalues --    2.64894   2.65661   2.66194   2.66667   2.67897
  Beta virt. eigenvalues --    2.68653   2.69442   2.70288   2.71535   2.71840
  Beta virt. eigenvalues --    2.72865   2.73368   2.73904   2.74765   2.76606
  Beta virt. eigenvalues --    2.77672   2.79244   2.80781   2.82926   2.83705
  Beta virt. eigenvalues --    2.85392   2.86572   2.88094   2.90125   2.90454
  Beta virt. eigenvalues --    2.91308   2.92650   2.93765   2.94044   2.96578
  Beta virt. eigenvalues --    2.98229   2.99328   3.00545   3.02265   3.02901
  Beta virt. eigenvalues --    3.05054   3.06538   3.10091   3.11484   3.12172
  Beta virt. eigenvalues --    3.12596   3.14238   3.16344   3.16653   3.19507
  Beta virt. eigenvalues --    3.23265   3.25547   3.27140   3.37323   3.39866
  Beta virt. eigenvalues --    3.42754   3.45656   3.47585   3.48202   3.50278
  Beta virt. eigenvalues --    3.52861   3.55963   3.56213   3.57848   3.61587
  Beta virt. eigenvalues --    3.66148   3.66637   3.67600   3.68653   3.70405
  Beta virt. eigenvalues --    3.74581   3.75058   3.78827   3.98007   4.12987
  Beta virt. eigenvalues --    4.28768   4.52115   4.54077   4.56758   4.59662
  Beta virt. eigenvalues --    4.60452   4.63718   4.66767   4.67286   4.69863
  Beta virt. eigenvalues --    4.73448   4.85267   4.92082   4.96666   4.97872
  Beta virt. eigenvalues --    5.02392   5.07892   5.11480  41.27117
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.070797  -0.372995   0.123634   0.325240   0.403291  -0.417726
     2  C   -0.372995   6.394024  -0.149487  -0.054581  -0.037301   0.094092
     3  C    0.123634  -0.149487   6.018176   0.037333  -0.004002  -0.285960
     4  H    0.325240  -0.054581   0.037333   0.567822  -0.041948   0.019355
     5  H    0.403291  -0.037301  -0.004002  -0.041948   0.512792  -0.030565
     6  C   -0.417726   0.094092  -0.285960   0.019355  -0.030565   7.851710
     7  H    0.017023   0.009515   0.376408  -0.004578   0.001527  -0.075600
     8  H   -0.059990  -0.020271   0.454215   0.018250  -0.016543  -0.078993
     9  N    0.105255  -0.195811  -0.130716   0.002502   0.033585  -0.485544
    10  H   -0.102093   0.444797   0.018155   0.021049  -0.018292   0.030226
    11  H    0.034895   0.341872  -0.070553  -0.028209  -0.019420   0.049374
    12  H    0.087755  -0.102398   0.014366  -0.005419   0.008893  -0.275405
    13  C    0.107626  -0.077708   0.023730  -0.050432   0.028692  -1.391331
    14  H    0.010185   0.028627  -0.058345   0.000146  -0.004436   0.595491
    15  O    0.030024   0.003402  -0.008622  -0.011538   0.003083  -0.090247
    16  O   -0.012013   0.007200  -0.012221   0.009618  -0.002046  -0.012877
    17  H   -0.020779   0.010660   0.027872   0.002163   0.000548   0.001221
    18  C    0.015609  -0.022730  -0.013745  -0.000890  -0.000031   0.036816
    19  C    0.003749   0.002320   0.002533   0.000036   0.000314  -0.012509
    20  C    0.001179  -0.041714  -0.011927  -0.001201  -0.000007   0.024480
    21  H    0.000171   0.001463   0.000084   0.000035   0.000003   0.000132
    22  H    0.001390  -0.000559   0.000109  -0.000102   0.000101  -0.002157
    23  C   -0.290093   0.249690  -0.010149   0.008422  -0.007164  -0.024639
    24  H   -0.000483  -0.000162   0.000228   0.000021   0.000012  -0.001802
    25  H   -0.000247   0.000349  -0.000623   0.000006  -0.000099   0.002447
    26  C    0.294151  -0.324681  -0.007433  -0.010520   0.012160  -0.029250
    27  N    0.058130   0.020544  -0.022071   0.000477  -0.000354   0.157741
    28  H   -0.011596   0.026159  -0.002517   0.000942  -0.001064   0.045504
    29  H    0.000745  -0.004122   0.000800   0.000080   0.000013  -0.006291
    30  H    0.003841  -0.000537   0.001354  -0.000221   0.000192  -0.000929
    31  O   -0.000672  -0.010082   0.009928   0.003633  -0.000226  -0.005604
    32  O    0.000716   0.006115   0.000161  -0.000593   0.000372  -0.001461
    33  H    0.003313  -0.002593  -0.000312  -0.000399   0.000274  -0.001680
    34  Cu  -0.061645  -0.167606  -0.083611   0.010280  -0.015297   0.561552
    35  Cl   0.011259  -0.026461  -0.002205  -0.001097  -0.000147   0.002941
    36  H   -0.026437   0.017943   0.017508   0.002240   0.000764  -0.034811
               7          8          9         10         11         12
     1  C    0.017023  -0.059990   0.105255  -0.102093   0.034895   0.087755
     2  C    0.009515  -0.020271  -0.195811   0.444797   0.341872  -0.102398
     3  C    0.376408   0.454215  -0.130716   0.018155  -0.070553   0.014366
     4  H   -0.004578   0.018250   0.002502   0.021049  -0.028209  -0.005419
     5  H    0.001527  -0.016543   0.033585  -0.018292  -0.019420   0.008893
     6  C   -0.075600  -0.078993  -0.485544   0.030226   0.049374  -0.275405
     7  H    0.525507  -0.042058   0.014847   0.002361  -0.005328   0.000587
     8  H   -0.042058   0.541286   0.004122   0.009860   0.001418  -0.000440
     9  N    0.014847   0.004122   7.684579  -0.059211  -0.108450   0.437939
    10  H    0.002361   0.009860  -0.059211   0.547023  -0.054532  -0.025342
    11  H   -0.005328   0.001418  -0.108450  -0.054532   0.839100  -0.022080
    12  H    0.000587  -0.000440   0.437939  -0.025342  -0.022080   0.430976
    13  C   -0.017421   0.003372   0.371438  -0.031587  -0.008456   0.115256
    14  H    0.009607  -0.021800  -0.101591   0.004738   0.009879  -0.043104
    15  O    0.005806  -0.003947   0.018771  -0.001446  -0.005611   0.005690
    16  O    0.003173   0.000769  -0.012420   0.001277  -0.001028  -0.000881
    17  H   -0.001583   0.002283   0.009476   0.000343  -0.001745   0.004609
    18  C    0.000322  -0.000149  -0.007497  -0.003305   0.000675   0.006369
    19  C   -0.000063  -0.000225   0.029386  -0.001107   0.006324   0.002191
    20  C   -0.000100  -0.000242  -0.012594   0.000080   0.032851  -0.014485
    21  H   -0.000002  -0.000009   0.000313   0.000063   0.000336  -0.001726
    22  H    0.000010   0.000007   0.000948  -0.000950  -0.001069   0.005108
    23  C   -0.004431  -0.000499  -0.052906   0.037159   0.194530  -0.026280
    24  H   -0.000013   0.000008   0.000832  -0.000052  -0.001739   0.001529
    25  H    0.000013  -0.000021  -0.001308   0.000194   0.003964  -0.001969
    26  C    0.003558  -0.001395   0.149440  -0.040205  -0.269706   0.039250
    27  N    0.001932   0.000034  -0.004956  -0.006828  -0.011443  -0.020017
    28  H   -0.000070  -0.000031  -0.027655   0.004867   0.007993  -0.047855
    29  H   -0.000031   0.000165   0.000027   0.000213  -0.000440   0.007801
    30  H    0.000164  -0.000009   0.003584  -0.000427  -0.007739  -0.000204
    31  O    0.000015   0.000326  -0.006400   0.002487   0.007678  -0.002226
    32  O    0.000020  -0.000012  -0.000500  -0.000960  -0.008665   0.000519
    33  H    0.000027  -0.000023   0.001373  -0.000328  -0.002247   0.000585
    34  Cu  -0.004865   0.022832  -0.379762   0.031354   0.027479  -0.053773
    35  Cl  -0.000428   0.000650  -0.015913  -0.000878   0.001411  -0.001379
    36  H   -0.000654   0.001116   0.005439   0.000664  -0.069082   0.015271
              13         14         15         16         17         18
     1  C    0.107626   0.010185   0.030024  -0.012013  -0.020779   0.015609
     2  C   -0.077708   0.028627   0.003402   0.007200   0.010660  -0.022730
     3  C    0.023730  -0.058345  -0.008622  -0.012221   0.027872  -0.013745
     4  H   -0.050432   0.000146  -0.011538   0.009618   0.002163  -0.000890
     5  H    0.028692  -0.004436   0.003083  -0.002046   0.000548  -0.000031
     6  C   -1.391331   0.595491  -0.090247  -0.012877   0.001221   0.036816
     7  H   -0.017421   0.009607   0.005806   0.003173  -0.001583   0.000322
     8  H    0.003372  -0.021800  -0.003947   0.000769   0.002283  -0.000149
     9  N    0.371438  -0.101591   0.018771  -0.012420   0.009476  -0.007497
    10  H   -0.031587   0.004738  -0.001446   0.001277   0.000343  -0.003305
    11  H   -0.008456   0.009879  -0.005611  -0.001028  -0.001745   0.000675
    12  H    0.115256  -0.043104   0.005690  -0.000881   0.004609   0.006369
    13  C    6.780436  -0.222282   0.301391   0.261884  -0.022721  -0.039130
    14  H   -0.222282   0.511247   0.004171   0.006444  -0.015883   0.003969
    15  O    0.301391   0.004171   8.039321  -0.056566   0.009231  -0.010190
    16  O    0.261884   0.006444  -0.056566   8.013902   0.222419  -0.000440
    17  H   -0.022721  -0.015883   0.009231   0.222419   0.344713  -0.000534
    18  C   -0.039130   0.003969  -0.010190  -0.000440  -0.000534   5.447869
    19  C    0.007449  -0.001626   0.002099   0.000004   0.000107   0.213918
    20  C   -0.008888   0.001362  -0.004694  -0.000011  -0.000117  -0.007206
    21  H    0.000113   0.000055   0.000128   0.000002   0.000001  -0.054496
    22  H    0.000296  -0.000303   0.000009   0.000002   0.000004  -0.031630
    23  C    0.054749  -0.007965   0.021833   0.000500   0.001954  -0.467242
    24  H    0.001618  -0.000129   0.000242   0.000000   0.000013  -0.007393
    25  H   -0.001372   0.000214  -0.000188  -0.000002  -0.000013   0.024172
    26  C   -0.008057   0.001202  -0.012561  -0.000762  -0.001566   0.252302
    27  N   -0.193507   0.013150  -0.001828  -0.000425  -0.002046   0.158631
    28  H   -0.015041   0.006566  -0.000205  -0.000088  -0.000285   0.367842
    29  H    0.001894  -0.001134  -0.000297  -0.000010   0.000029   0.385117
    30  H    0.002291   0.000413  -0.000716   0.000057   0.000000  -0.031762
    31  O   -0.022332  -0.000102   0.002075   0.000437  -0.000021  -0.001008
    32  O    0.000264   0.000017   0.000355   0.000000  -0.000005  -0.008403
    33  H    0.000676  -0.000007  -0.000092  -0.000004  -0.000017   0.002824
    34  Cu  -0.642393   0.036724   0.205049  -0.009478  -0.020707  -0.104213
    35  Cl  -0.034064  -0.000724  -0.017581   0.001107  -0.000657   0.015556
    36  H    0.021841  -0.004160   0.001921   0.000033   0.000605  -0.032487
              19         20         21         22         23         24
     1  C    0.003749   0.001179   0.000171   0.001390  -0.290093  -0.000483
     2  C    0.002320  -0.041714   0.001463  -0.000559   0.249690  -0.000162
     3  C    0.002533  -0.011927   0.000084   0.000109  -0.010149   0.000228
     4  H    0.000036  -0.001201   0.000035  -0.000102   0.008422   0.000021
     5  H    0.000314  -0.000007   0.000003   0.000101  -0.007164   0.000012
     6  C   -0.012509   0.024480   0.000132  -0.002157  -0.024639  -0.001802
     7  H   -0.000063  -0.000100  -0.000002   0.000010  -0.004431  -0.000013
     8  H   -0.000225  -0.000242  -0.000009   0.000007  -0.000499   0.000008
     9  N    0.029386  -0.012594   0.000313   0.000948  -0.052906   0.000832
    10  H   -0.001107   0.000080   0.000063  -0.000950   0.037159  -0.000052
    11  H    0.006324   0.032851   0.000336  -0.001069   0.194530  -0.001739
    12  H    0.002191  -0.014485  -0.001726   0.005108  -0.026280   0.001529
    13  C    0.007449  -0.008888   0.000113   0.000296   0.054749   0.001618
    14  H   -0.001626   0.001362   0.000055  -0.000303  -0.007965  -0.000129
    15  O    0.002099  -0.004694   0.000128   0.000009   0.021833   0.000242
    16  O    0.000004  -0.000011   0.000002   0.000002   0.000500   0.000000
    17  H    0.000107  -0.000117   0.000001   0.000004   0.001954   0.000013
    18  C    0.213918  -0.007206  -0.054496  -0.031630  -0.467242  -0.007393
    19  C    5.480752   0.102154   0.415538   0.394222   0.553181  -0.050814
    20  C    0.102154   6.705750  -0.088277  -0.039471  -1.227391   0.382438
    21  H    0.415538  -0.088277   0.530402  -0.038567   0.036082  -0.015457
    22  H    0.394222  -0.039471  -0.038567   0.540857  -0.012007   0.012717
    23  C    0.553181  -1.227391   0.036082  -0.012007  15.383245  -0.023469
    24  H   -0.050814   0.382438  -0.015457   0.012717  -0.023469   0.537458
    25  H   -0.020282   0.440272   0.006621  -0.016808  -0.122737  -0.044647
    26  C   -0.327483   0.280464   0.003817   0.015963  -6.213368  -0.027510
    27  N   -0.346395   0.029316   0.026028   0.017024  -2.355756   0.010585
    28  H   -0.034589  -0.006123   0.022688  -0.032512  -0.066554  -0.008469
    29  H   -0.020501   0.023733  -0.023157   0.016346   0.043988   0.008156
    30  H   -0.043358  -0.001050   0.011872  -0.000451  -0.447065  -0.001244
    31  O    0.005557  -0.039095   0.000029   0.000185  -0.175508  -0.000404
    32  O    0.028715  -0.071800   0.000630   0.000215   0.026988  -0.004183
    33  H   -0.005813   0.007669  -0.000077   0.000187  -0.047996   0.000965
    34  Cu  -0.030464  -0.105075  -0.003617  -0.001850   0.518105   0.026037
    35  Cl  -0.006595   0.005626   0.000363  -0.000973   0.030646  -0.004569
    36  H    0.003278  -0.032277  -0.002427   0.005790   0.461663   0.019109
              25         26         27         28         29         30
     1  C   -0.000247   0.294151   0.058130  -0.011596   0.000745   0.003841
     2  C    0.000349  -0.324681   0.020544   0.026159  -0.004122  -0.000537
     3  C   -0.000623  -0.007433  -0.022071  -0.002517   0.000800   0.001354
     4  H    0.000006  -0.010520   0.000477   0.000942   0.000080  -0.000221
     5  H   -0.000099   0.012160  -0.000354  -0.001064   0.000013   0.000192
     6  C    0.002447  -0.029250   0.157741   0.045504  -0.006291  -0.000929
     7  H    0.000013   0.003558   0.001932  -0.000070  -0.000031   0.000164
     8  H   -0.000021  -0.001395   0.000034  -0.000031   0.000165  -0.000009
     9  N   -0.001308   0.149440  -0.004956  -0.027655   0.000027   0.003584
    10  H    0.000194  -0.040205  -0.006828   0.004867   0.000213  -0.000427
    11  H    0.003964  -0.269706  -0.011443   0.007993  -0.000440  -0.007739
    12  H   -0.001969   0.039250  -0.020017  -0.047855   0.007801  -0.000204
    13  C   -0.001372  -0.008057  -0.193507  -0.015041   0.001894   0.002291
    14  H    0.000214   0.001202   0.013150   0.006566  -0.001134   0.000413
    15  O   -0.000188  -0.012561  -0.001828  -0.000205  -0.000297  -0.000716
    16  O   -0.000002  -0.000762  -0.000425  -0.000088  -0.000010   0.000057
    17  H   -0.000013  -0.001566  -0.002046  -0.000285   0.000029   0.000000
    18  C    0.024172   0.252302   0.158631   0.367842   0.385117  -0.031762
    19  C   -0.020282  -0.327483  -0.346395  -0.034589  -0.020501  -0.043358
    20  C    0.440272   0.280464   0.029316  -0.006123   0.023733  -0.001050
    21  H    0.006621   0.003817   0.026028   0.022688  -0.023157   0.011872
    22  H   -0.016808   0.015963   0.017024  -0.032512   0.016346  -0.000451
    23  C   -0.122737  -6.213368  -2.355756  -0.066554   0.043988  -0.447065
    24  H   -0.044647  -0.027510   0.010585  -0.008469   0.008156  -0.001244
    25  H    0.523439   0.038110   0.019254   0.007074  -0.003945   0.001731
    26  C    0.038110   9.992377   1.395044   0.022187  -0.021527   0.245551
    27  N    0.019254   1.395044   8.494037   0.040361  -0.060959   0.464805
    28  H    0.007074   0.022187   0.040361   0.624146  -0.067429   0.022216
    29  H   -0.003945  -0.021527  -0.060959  -0.067429   0.536520  -0.017432
    30  H    0.001731   0.245551   0.464805   0.022216  -0.017432   0.382892
    31  O   -0.001586   0.525801   0.002421   0.002308   0.001092  -0.002173
    32  O    0.001058   0.202123  -0.002449  -0.000143   0.000267  -0.001515
    33  H   -0.000128   0.042696   0.011018  -0.000299  -0.000047   0.001738
    34  Cu  -0.020664  -0.502976  -0.580043  -0.013947   0.017099  -0.005218
    35  Cl   0.001724   0.019524  -0.052360   0.009201  -0.005970   0.032413
    36  H   -0.019784  -0.136841  -0.048304  -0.019607   0.004014   0.003662
              31         32         33         34         35         36
     1  C   -0.000672   0.000716   0.003313  -0.061645   0.011259  -0.026437
     2  C   -0.010082   0.006115  -0.002593  -0.167606  -0.026461   0.017943
     3  C    0.009928   0.000161  -0.000312  -0.083611  -0.002205   0.017508
     4  H    0.003633  -0.000593  -0.000399   0.010280  -0.001097   0.002240
     5  H   -0.000226   0.000372   0.000274  -0.015297  -0.000147   0.000764
     6  C   -0.005604  -0.001461  -0.001680   0.561552   0.002941  -0.034811
     7  H    0.000015   0.000020   0.000027  -0.004865  -0.000428  -0.000654
     8  H    0.000326  -0.000012  -0.000023   0.022832   0.000650   0.001116
     9  N   -0.006400  -0.000500   0.001373  -0.379762  -0.015913   0.005439
    10  H    0.002487  -0.000960  -0.000328   0.031354  -0.000878   0.000664
    11  H    0.007678  -0.008665  -0.002247   0.027479   0.001411  -0.069082
    12  H   -0.002226   0.000519   0.000585  -0.053773  -0.001379   0.015271
    13  C   -0.022332   0.000264   0.000676  -0.642393  -0.034064   0.021841
    14  H   -0.000102   0.000017  -0.000007   0.036724  -0.000724  -0.004160
    15  O    0.002075   0.000355  -0.000092   0.205049  -0.017581   0.001921
    16  O    0.000437   0.000000  -0.000004  -0.009478   0.001107   0.000033
    17  H   -0.000021  -0.000005  -0.000017  -0.020707  -0.000657   0.000605
    18  C   -0.001008  -0.008403   0.002824  -0.104213   0.015556  -0.032487
    19  C    0.005557   0.028715  -0.005813  -0.030464  -0.006595   0.003278
    20  C   -0.039095  -0.071800   0.007669  -0.105075   0.005626  -0.032277
    21  H    0.000029   0.000630  -0.000077  -0.003617   0.000363  -0.002427
    22  H    0.000185   0.000215   0.000187  -0.001850  -0.000973   0.005790
    23  C   -0.175508   0.026988  -0.047996   0.518105   0.030646   0.461663
    24  H   -0.000404  -0.004183   0.000965   0.026037  -0.004569   0.019109
    25  H   -0.001586   0.001058  -0.000128  -0.020664   0.001724  -0.019784
    26  C    0.525801   0.202123   0.042696  -0.502976   0.019524  -0.136841
    27  N    0.002421  -0.002449   0.011018  -0.580043  -0.052360  -0.048304
    28  H    0.002308  -0.000143  -0.000299  -0.013947   0.009201  -0.019607
    29  H    0.001092   0.000267  -0.000047   0.017099  -0.005970   0.004014
    30  H   -0.002173  -0.001515   0.001738  -0.005218   0.032413   0.003662
    31  O    8.123692  -0.119872   0.005851   0.095891  -0.014336  -0.011622
    32  O   -0.119872   8.129040   0.229694   0.001672  -0.001647   0.005264
    33  H    0.005851   0.229694   0.314119   0.003710  -0.000510  -0.000283
    34  Cu   0.095891   0.001672   0.003710  30.139295   0.078648   0.112314
    35  Cl  -0.014336  -0.001647  -0.000510   0.078648  17.496586  -0.002365
    36  H   -0.011622   0.005264  -0.000283   0.112314  -0.002365   0.586287
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.017607   0.013672   0.005805   0.000453  -0.000333   0.003001
     2  C    0.013672  -0.017490  -0.008059  -0.000242  -0.000208   0.009539
     3  C    0.005805  -0.008059  -0.013548   0.000008  -0.000508   0.004479
     4  H    0.000453  -0.000242   0.000008  -0.000258   0.000153  -0.000531
     5  H   -0.000333  -0.000208  -0.000508   0.000153  -0.000448   0.000828
     6  C    0.003001   0.009539   0.004479  -0.000531   0.000828  -0.016671
     7  H    0.000369  -0.000280   0.001346  -0.000019  -0.000047  -0.002021
     8  H   -0.000468   0.000991  -0.000918  -0.000033   0.000090   0.000842
     9  N    0.000386  -0.004569   0.007176  -0.000059   0.000572  -0.008006
    10  H    0.001213  -0.000526  -0.001473   0.000037  -0.000133   0.001452
    11  H   -0.001485  -0.000263   0.002471  -0.000062  -0.000064  -0.000114
    12  H   -0.001505   0.000508  -0.000279   0.000013  -0.000075   0.001072
    13  C    0.003269  -0.004021   0.012146   0.000053   0.000342   0.008126
    14  H   -0.000023   0.000730  -0.001416   0.000073  -0.000067   0.002215
    15  O   -0.001192  -0.004676   0.000941   0.000115  -0.000296  -0.006764
    16  O    0.000002  -0.000587   0.001250  -0.000051  -0.000042  -0.004078
    17  H    0.000292  -0.000326  -0.001140  -0.000010   0.000016   0.001429
    18  C   -0.000175  -0.000596   0.000076   0.000013  -0.000019  -0.000611
    19  C    0.000093   0.000974   0.000396  -0.000041   0.000041  -0.000603
    20  C    0.000025   0.001355   0.000135   0.000040   0.000054  -0.000649
    21  H   -0.000004   0.000072   0.000014  -0.000001   0.000002  -0.000029
    22  H   -0.000007  -0.000114  -0.000010   0.000000  -0.000004   0.000044
    23  C    0.003256   0.004794   0.003598  -0.000493   0.000475  -0.002738
    24  H    0.000021  -0.000034   0.000020  -0.000003   0.000000  -0.000021
    25  H   -0.000053  -0.000102   0.000001   0.000003  -0.000006   0.000030
    26  C   -0.003930  -0.006243  -0.002815   0.000517  -0.000632   0.003721
    27  N   -0.001029  -0.004488  -0.000311  -0.000026  -0.000125  -0.000393
    28  H    0.000148   0.000272  -0.000037   0.000007   0.000010  -0.000200
    29  H   -0.000065  -0.000129  -0.000072   0.000003  -0.000008   0.000154
    30  H   -0.000035  -0.000004  -0.000489   0.000045  -0.000008   0.000569
    31  O    0.000472   0.001145  -0.000463   0.000068   0.000048  -0.000140
    32  O    0.000030  -0.000101  -0.000044   0.000017  -0.000004   0.000043
    33  H   -0.000061  -0.000123  -0.000021   0.000013  -0.000019   0.000059
    34  Cu  -0.003367   0.008409  -0.008640   0.000167   0.000004   0.000949
    35  Cl   0.000270   0.000704  -0.001319  -0.000039   0.000051  -0.003078
    36  H    0.000979   0.001224  -0.000281  -0.000048   0.000172  -0.000314
               7          8          9         10         11         12
     1  C    0.000369  -0.000468   0.000386   0.001213  -0.001485  -0.001505
     2  C   -0.000280   0.000991  -0.004569  -0.000526  -0.000263   0.000508
     3  C    0.001346  -0.000918   0.007176  -0.001473   0.002471  -0.000279
     4  H   -0.000019  -0.000033  -0.000059   0.000037  -0.000062   0.000013
     5  H   -0.000047   0.000090   0.000572  -0.000133  -0.000064  -0.000075
     6  C   -0.002021   0.000842  -0.008006   0.001452  -0.000114   0.001072
     7  H    0.000704  -0.000026   0.000175   0.000035   0.000129   0.000103
     8  H   -0.000026  -0.000206  -0.000052   0.000024   0.000020  -0.000243
     9  N    0.000175  -0.000052   0.129809  -0.001260  -0.005309  -0.000695
    10  H    0.000035   0.000024  -0.001260   0.002018  -0.000195   0.000001
    11  H    0.000129   0.000020  -0.005309  -0.000195   0.003486  -0.000064
    12  H    0.000103  -0.000243  -0.000695   0.000001  -0.000064  -0.003853
    13  C    0.000313   0.000701  -0.019473   0.000626  -0.001413   0.002115
    14  H   -0.000234   0.000167  -0.000357  -0.000030   0.000116  -0.000030
    15  O    0.000108  -0.000088  -0.019633   0.000198   0.001215   0.000281
    16  O    0.000199  -0.000055  -0.000138   0.000041   0.000100   0.000014
    17  H   -0.000011   0.000016   0.000041  -0.000026  -0.000025  -0.000009
    18  C   -0.000008   0.000017   0.002120  -0.000140  -0.000361  -0.000204
    19  C    0.000009   0.000005  -0.002729   0.000169  -0.000057   0.000484
    20  C   -0.000005   0.000039   0.000433  -0.000188  -0.002254   0.000371
    21  H    0.000000   0.000001  -0.000079  -0.000001  -0.000023   0.000027
    22  H    0.000000  -0.000004   0.000122  -0.000013   0.000011  -0.000081
    23  C    0.000109   0.000108  -0.017558   0.001547   0.000139   0.000707
    24  H    0.000000   0.000000  -0.000161   0.000010  -0.000015   0.000026
    25  H    0.000000   0.000001   0.000047  -0.000017  -0.000062  -0.000027
    26  C   -0.000108  -0.000051   0.016041  -0.000940   0.000400  -0.001234
    27  N   -0.000005  -0.000048  -0.005838  -0.000353   0.000420   0.000093
    28  H   -0.000010   0.000045   0.000116  -0.000095  -0.000133   0.000162
    29  H    0.000000  -0.000010   0.000284   0.000018   0.000054  -0.000164
    30  H   -0.000014   0.000000   0.002603  -0.000070   0.000003  -0.000261
    31  O   -0.000010  -0.000002   0.001759  -0.000036  -0.000184  -0.000095
    32  O   -0.000001  -0.000001   0.000163  -0.000011   0.000124  -0.000020
    33  H   -0.000001   0.000000   0.000151  -0.000007   0.000014  -0.000016
    34  Cu  -0.000275  -0.000846  -0.010363  -0.000084   0.006922  -0.000251
    35  Cl  -0.000004  -0.000056   0.012995  -0.000228  -0.000385  -0.000535
    36  H   -0.000013   0.000025   0.000752   0.000130  -0.000951   0.000027
              13         14         15         16         17         18
     1  C    0.003269  -0.000023  -0.001192   0.000002   0.000292  -0.000175
     2  C   -0.004021   0.000730  -0.004676  -0.000587  -0.000326  -0.000596
     3  C    0.012146  -0.001416   0.000941   0.001250  -0.001140   0.000076
     4  H    0.000053   0.000073   0.000115  -0.000051  -0.000010   0.000013
     5  H    0.000342  -0.000067  -0.000296  -0.000042   0.000016  -0.000019
     6  C    0.008126   0.002215  -0.006764  -0.004078   0.001429  -0.000611
     7  H    0.000313  -0.000234   0.000108   0.000199  -0.000011  -0.000008
     8  H    0.000701   0.000167  -0.000088  -0.000055   0.000016   0.000017
     9  N   -0.019473  -0.000357  -0.019633  -0.000138   0.000041   0.002120
    10  H    0.000626  -0.000030   0.000198   0.000041  -0.000026  -0.000140
    11  H   -0.001413   0.000116   0.001215   0.000100  -0.000025  -0.000361
    12  H    0.002115  -0.000030   0.000281   0.000014  -0.000009  -0.000204
    13  C   -0.043641   0.000096   0.018418   0.002979  -0.000229   0.000676
    14  H    0.000096   0.000845  -0.001074  -0.000364   0.000174  -0.000003
    15  O    0.018418  -0.001074   0.096775  -0.000026   0.000042  -0.000909
    16  O    0.002979  -0.000364  -0.000026   0.003455  -0.000910  -0.000003
    17  H   -0.000229   0.000174   0.000042  -0.000910   0.001150   0.000014
    18  C    0.000676  -0.000003  -0.000909  -0.000003   0.000014  -0.005855
    19  C   -0.000848   0.000047   0.000508   0.000009  -0.000004   0.004871
    20  C   -0.000302   0.000002  -0.000772  -0.000005   0.000003   0.000513
    21  H   -0.000060   0.000002   0.000011   0.000000   0.000000   0.000117
    22  H    0.000062   0.000002   0.000005   0.000000   0.000000  -0.001204
    23  C   -0.010581   0.000320   0.003828   0.000139  -0.000058   0.013400
    24  H   -0.000011   0.000000   0.000048   0.000001   0.000000   0.000027
    25  H    0.000022   0.000001  -0.000009   0.000000   0.000000  -0.000745
    26  C    0.008863  -0.000268  -0.004476  -0.000167   0.000056  -0.010303
    27  N    0.007088  -0.000025  -0.000281  -0.000142   0.000016  -0.015440
    28  H   -0.000364  -0.000016  -0.000277  -0.000006   0.000000  -0.000163
    29  H    0.000392   0.000000   0.000018  -0.000003   0.000002  -0.000487
    30  H    0.000400  -0.000014  -0.001340  -0.000034   0.000006   0.000050
    31  O    0.000331  -0.000020  -0.000912  -0.000003   0.000007   0.000377
    32  O    0.000044  -0.000002  -0.000009   0.000000   0.000000  -0.000114
    33  H    0.000077  -0.000002  -0.000055  -0.000002   0.000000  -0.000096
    34  Cu   0.022238  -0.000442  -0.034091  -0.001949   0.000728   0.008847
    35  Cl   0.002656   0.000135  -0.014388  -0.000214   0.000009   0.001100
    36  H   -0.001238   0.000040  -0.000477  -0.000012  -0.000007   0.001580
              19         20         21         22         23         24
     1  C    0.000093   0.000025  -0.000004  -0.000007   0.003256   0.000021
     2  C    0.000974   0.001355   0.000072  -0.000114   0.004794  -0.000034
     3  C    0.000396   0.000135   0.000014  -0.000010   0.003598   0.000020
     4  H   -0.000041   0.000040  -0.000001   0.000000  -0.000493  -0.000003
     5  H    0.000041   0.000054   0.000002  -0.000004   0.000475   0.000000
     6  C   -0.000603  -0.000649  -0.000029   0.000044  -0.002738  -0.000021
     7  H    0.000009  -0.000005   0.000000   0.000000   0.000109   0.000000
     8  H    0.000005   0.000039   0.000001  -0.000004   0.000108   0.000000
     9  N   -0.002729   0.000433  -0.000079   0.000122  -0.017558  -0.000161
    10  H    0.000169  -0.000188  -0.000001  -0.000013   0.001547   0.000010
    11  H   -0.000057  -0.002254  -0.000023   0.000011   0.000139  -0.000015
    12  H    0.000484   0.000371   0.000027  -0.000081   0.000707   0.000026
    13  C   -0.000848  -0.000302  -0.000060   0.000062  -0.010581  -0.000011
    14  H    0.000047   0.000002   0.000002   0.000002   0.000320   0.000000
    15  O    0.000508  -0.000772   0.000011   0.000005   0.003828   0.000048
    16  O    0.000009  -0.000005   0.000000   0.000000   0.000139   0.000001
    17  H   -0.000004   0.000003   0.000000   0.000000  -0.000058   0.000000
    18  C    0.004871   0.000513   0.000117  -0.001204   0.013400   0.000027
    19  C    0.001132  -0.006044  -0.000927   0.000687  -0.008303  -0.000002
    20  C   -0.006044   0.000062   0.000950   0.001313  -0.001229  -0.000730
    21  H   -0.000927   0.000950   0.000017   0.000189  -0.001803  -0.000045
    22  H    0.000687   0.001313   0.000189   0.000142  -0.000629  -0.000011
    23  C   -0.008303  -0.001229  -0.001803  -0.000629  -0.113561   0.000269
    24  H   -0.000002  -0.000730  -0.000045  -0.000011   0.000269  -0.000100
    25  H    0.000384   0.001367   0.000123  -0.000117   0.000167  -0.000151
    26  C    0.012308  -0.001924   0.000676  -0.000684   0.095041   0.000450
    27  N    0.005921  -0.003948   0.000849   0.000014   0.045584   0.000169
    28  H   -0.000839   0.000168   0.000050   0.000265   0.000853  -0.000048
    29  H    0.000970   0.000392   0.000043  -0.000171   0.000606   0.000046
    30  H    0.000475   0.003938   0.000261  -0.000080   0.005092  -0.000091
    31  O   -0.000123   0.000841   0.000013  -0.000007  -0.000362  -0.000024
    32  O    0.000172   0.000204   0.000023  -0.000012   0.002725  -0.000037
    33  H    0.000098   0.000013   0.000007  -0.000006   0.001417   0.000001
    34  Cu  -0.003095   0.004724  -0.000417   0.000197  -0.027411   0.000303
    35  Cl  -0.000210   0.002388   0.000071  -0.000086   0.002119  -0.000112
    36  H   -0.002859   0.006782   0.000067   0.000281  -0.016756  -0.000151
              25         26         27         28         29         30
     1  C   -0.000053  -0.003930  -0.001029   0.000148  -0.000065  -0.000035
     2  C   -0.000102  -0.006243  -0.004488   0.000272  -0.000129  -0.000004
     3  C    0.000001  -0.002815  -0.000311  -0.000037  -0.000072  -0.000489
     4  H    0.000003   0.000517  -0.000026   0.000007   0.000003   0.000045
     5  H   -0.000006  -0.000632  -0.000125   0.000010  -0.000008  -0.000008
     6  C    0.000030   0.003721  -0.000393  -0.000200   0.000154   0.000569
     7  H    0.000000  -0.000108  -0.000005  -0.000010   0.000000  -0.000014
     8  H    0.000001  -0.000051  -0.000048   0.000045  -0.000010   0.000000
     9  N    0.000047   0.016041  -0.005838   0.000116   0.000284   0.002603
    10  H   -0.000017  -0.000940  -0.000353  -0.000095   0.000018  -0.000070
    11  H   -0.000062   0.000400   0.000420  -0.000133   0.000054   0.000003
    12  H   -0.000027  -0.001234   0.000093   0.000162  -0.000164  -0.000261
    13  C    0.000022   0.008863   0.007088  -0.000364   0.000392   0.000400
    14  H    0.000001  -0.000268  -0.000025  -0.000016   0.000000  -0.000014
    15  O   -0.000009  -0.004476  -0.000281  -0.000277   0.000018  -0.001340
    16  O    0.000000  -0.000167  -0.000142  -0.000006  -0.000003  -0.000034
    17  H    0.000000   0.000056   0.000016   0.000000   0.000002   0.000006
    18  C   -0.000745  -0.010303  -0.015440  -0.000163  -0.000487   0.000050
    19  C    0.000384   0.012308   0.005921  -0.000839   0.000970   0.000475
    20  C    0.001367  -0.001924  -0.003948   0.000168   0.000392   0.003938
    21  H    0.000123   0.000676   0.000849   0.000050   0.000043   0.000261
    22  H   -0.000117  -0.000684   0.000014   0.000265  -0.000171  -0.000080
    23  C    0.000167   0.095041   0.045584   0.000853   0.000606   0.005092
    24  H   -0.000151   0.000450   0.000169  -0.000048   0.000046  -0.000091
    25  H    0.000940  -0.002253  -0.000349   0.000054  -0.000043   0.000071
    26  C   -0.002253  -0.078363  -0.035229  -0.000435  -0.000890  -0.005768
    27  N   -0.000349  -0.035229   0.096182  -0.001731   0.000101  -0.007028
    28  H    0.000054  -0.000435  -0.001731   0.001025   0.000107   0.000425
    29  H   -0.000043  -0.000890   0.000101   0.000107  -0.000298  -0.000398
    30  H    0.000071  -0.005768  -0.007028   0.000425  -0.000398  -0.003022
    31  O    0.000040   0.001295   0.000203   0.000114  -0.000058  -0.000005
    32  O   -0.000014  -0.002268  -0.000136   0.000015  -0.000016  -0.000129
    33  H   -0.000045  -0.001388  -0.000265  -0.000001  -0.000008  -0.000058
    34  Cu   0.000481   0.017085   0.016075   0.000143   0.000064  -0.001923
    35  Cl  -0.000001  -0.001140  -0.014293   0.000579  -0.000446   0.003327
    36  H    0.000914   0.008311   0.004348   0.000870  -0.000025   0.001053
              31         32         33         34         35         36
     1  C    0.000472   0.000030  -0.000061  -0.003367   0.000270   0.000979
     2  C    0.001145  -0.000101  -0.000123   0.008409   0.000704   0.001224
     3  C   -0.000463  -0.000044  -0.000021  -0.008640  -0.001319  -0.000281
     4  H    0.000068   0.000017   0.000013   0.000167  -0.000039  -0.000048
     5  H    0.000048  -0.000004  -0.000019   0.000004   0.000051   0.000172
     6  C   -0.000140   0.000043   0.000059   0.000949  -0.003078  -0.000314
     7  H   -0.000010  -0.000001  -0.000001  -0.000275  -0.000004  -0.000013
     8  H   -0.000002  -0.000001   0.000000  -0.000846  -0.000056   0.000025
     9  N    0.001759   0.000163   0.000151  -0.010363   0.012995   0.000752
    10  H   -0.000036  -0.000011  -0.000007  -0.000084  -0.000228   0.000130
    11  H   -0.000184   0.000124   0.000014   0.006922  -0.000385  -0.000951
    12  H   -0.000095  -0.000020  -0.000016  -0.000251  -0.000535   0.000027
    13  C    0.000331   0.000044   0.000077   0.022238   0.002656  -0.001238
    14  H   -0.000020  -0.000002  -0.000002  -0.000442   0.000135   0.000040
    15  O   -0.000912  -0.000009  -0.000055  -0.034091  -0.014388  -0.000477
    16  O   -0.000003   0.000000  -0.000002  -0.001949  -0.000214  -0.000012
    17  H    0.000007   0.000000   0.000000   0.000728   0.000009  -0.000007
    18  C    0.000377  -0.000114  -0.000096   0.008847   0.001100   0.001580
    19  C   -0.000123   0.000172   0.000098  -0.003095  -0.000210  -0.002859
    20  C    0.000841   0.000204   0.000013   0.004724   0.002388   0.006782
    21  H    0.000013   0.000023   0.000007  -0.000417   0.000071   0.000067
    22  H   -0.000007  -0.000012  -0.000006   0.000197  -0.000086   0.000281
    23  C   -0.000362   0.002725   0.001417  -0.027411   0.002119  -0.016756
    24  H   -0.000024  -0.000037   0.000001   0.000303  -0.000112  -0.000151
    25  H    0.000040  -0.000014  -0.000045   0.000481  -0.000001   0.000914
    26  C    0.001295  -0.002268  -0.001388   0.017085  -0.001140   0.008311
    27  N    0.000203  -0.000136  -0.000265   0.016075  -0.014293   0.004348
    28  H    0.000114   0.000015  -0.000001   0.000143   0.000579   0.000870
    29  H   -0.000058  -0.000016  -0.000008   0.000064  -0.000446  -0.000025
    30  H   -0.000005  -0.000129  -0.000058  -0.001923   0.003327   0.001053
    31  O   -0.003530  -0.000032   0.000108  -0.003324   0.000794   0.000509
    32  O   -0.000032  -0.000598  -0.000035  -0.000115  -0.000036   0.000193
    33  H    0.000108  -0.000035  -0.000128   0.000190   0.000020   0.000104
    34  Cu  -0.003324  -0.000115   0.000190   0.763265  -0.005361  -0.007803
    35  Cl   0.000794  -0.000036   0.000020  -0.005361   0.088355   0.001189
    36  H    0.000509   0.000193   0.000104  -0.007803   0.001189   0.001474
 Mulliken charges and spin densities:
               1          2
     1  C   -0.333207   0.002419
     2  C   -0.046973  -0.008791
     3  C   -0.252097  -0.001979
     4  H    0.182080  -0.000119
     5  H    0.192328  -0.000186
     6  C   -0.207700  -0.008409
     7  H    0.184804   0.000506
     8  H    0.185945  -0.000015
     9  N   -0.270619   0.079466
    10  H    0.190633   0.001691
    11  H    0.137761   0.002206
    12  H    0.460287  -0.003637
    13  C    0.701709   0.009848
    14  H    0.239383   0.000578
    15  O   -0.428272   0.030766
    16  O   -0.407554  -0.000602
    17  H    0.450430   0.001245
    18  C   -0.087510  -0.003640
    19  C   -0.352003   0.003069
    20  C   -0.323628   0.008060
    21  H    0.170843   0.000197
    22  H    0.167920   0.000092
    23  C   -0.039516  -0.015192
    24  H    0.190571  -0.000357
    25  H    0.185781   0.000653
    26  C    0.400119   0.003258
    27  N   -0.210790   0.085579
    28  H    0.146024   0.001074
    29  H    0.185192  -0.000038
    30  H    0.383272  -0.002455
    31  O   -0.376135  -0.001205
    32  O   -0.411997   0.000020
    33  H    0.436137  -0.000064
    34  Cu  -0.080840   0.741035
    35  Cl  -0.516798   0.074832
    36  H    0.154416   0.000093
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.041201   0.002114
     2  C    0.281422  -0.004893
     3  C    0.118652  -0.001488
     6  C    0.031683  -0.007831
     9  N    0.189668   0.075829
    13  C    0.701709   0.009848
    15  O   -0.428272   0.030766
    16  O    0.042877   0.000643
    18  C    0.243706  -0.002603
    19  C   -0.013240   0.003358
    20  C    0.052725   0.008356
    23  C    0.114900  -0.015099
    26  C    0.400119   0.003258
    27  N    0.172482   0.083124
    31  O   -0.376135  -0.001205
    32  O    0.024140  -0.000044
    34  Cu  -0.080840   0.741035
    35  Cl  -0.516798   0.074832
 APT charges:
               1
     1  C    0.061596
     2  C    0.360197
     3  C    0.092249
     4  H   -0.014764
     5  H    0.016920
     6  C    0.170101
     7  H    0.004290
     8  H   -0.007359
     9  N   -0.744019
    10  H   -0.031253
    11  H   -0.003886
    12  H    0.226462
    13  C    1.625909
    14  H    0.031908
    15  O   -1.177908
    16  O   -0.986220
    17  H    0.459949
    18  C    0.380815
    19  C    0.065094
    20  C    0.073657
    21  H   -0.022537
    22  H   -0.024533
    23  C    0.219778
    24  H   -0.021622
    25  H   -0.000097
    26  C    1.592037
    27  N   -0.757901
    28  H   -0.026626
    29  H   -0.002750
    30  H    0.252786
    31  O   -1.163681
    32  O   -0.969445
    33  H    0.420147
    34  Cu   1.808823
    35  Cl  -0.923968
    36  H    0.015850
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.063752
     2  C    0.325059
     3  C    0.089180
     6  C    0.202010
     9  N   -0.517557
    13  C    1.625909
    15  O   -1.177908
    16  O   -0.526271
    18  C    0.351439
    19  C    0.018024
    20  C    0.051937
    23  C    0.235628
    26  C    1.592037
    27  N   -0.505115
    31  O   -1.163681
    32  O   -0.549298
    34  Cu   1.808823
    35  Cl  -0.923968
 Electronic spatial extent (au):  <R**2>=           5400.6506
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.7152    Y=            -13.6822    Z=             -7.4185  Tot=             16.0012
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -59.1636   YY=           -131.0270   ZZ=           -100.0915
   XY=              6.2844   XZ=             11.4808   YZ=             -6.9698
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             37.5971   YY=            -34.2663   ZZ=             -3.3308
   XY=              6.2844   XZ=             11.4808   YZ=             -6.9698
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -141.0063  YYY=            -88.1631  ZZZ=             20.3639  XYY=            -14.5478
  XXY=            -30.5249  XXZ=            -47.9695  XZZ=             19.0083  YZZ=            -17.2159
  YYZ=            -13.4135  XYZ=             -3.0562
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3167.0593 YYYY=          -1869.3446 ZZZZ=           -770.5725 XXXY=             55.3991
 XXXZ=            146.5668 YYYX=             -3.2238 YYYZ=            -41.5642 ZZZX=            135.3565
 ZZZY=            -65.8339 XXYY=           -953.8394 XXZZ=           -738.7371 YYZZ=           -430.2148
 XXYZ=            -28.3059 YYXZ=             14.8583 ZZXY=            -32.1140
 N-N= 2.172631568692D+03 E-N=-1.120752089561D+04  KE= 2.892882157624D+03
  Exact polarizability: 224.886  -1.533 202.808   1.469   4.504 186.653
 Approx polarizability: 191.117  -1.398 178.196   2.975   4.552 169.626
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00028       0.31510       0.11243       0.10510
     2  C(13)             -0.00197      -2.21125      -0.78903      -0.73759
     3  C(13)             -0.00006      -0.06511      -0.02323      -0.02172
     4  H(1)              -0.00003      -0.15192      -0.05421      -0.05067
     5  H(1)              -0.00005      -0.24199      -0.08635      -0.08072
     6  C(13)             -0.00208      -2.33312      -0.83252      -0.77824
     7  H(1)               0.00027       1.21745       0.43442       0.40610
     8  H(1)               0.00000      -0.00726      -0.00259      -0.00242
     9  N(14)              0.07343      23.72459       8.46552       7.91367
    10  H(1)               0.00086       3.85666       1.37615       1.28644
    11  H(1)               0.00067       3.00673       1.07287       1.00294
    12  H(1)              -0.00169      -7.55779      -2.69681      -2.52101
    13  C(13)             -0.00227      -2.55215      -0.91067      -0.85131
    14  H(1)               0.00035       1.55566       0.55510       0.51891
    15  O(17)              0.07733     -46.87949     -16.72777     -15.63731
    16  O(17)              0.00560      -3.39244      -1.21051      -1.13160
    17  H(1)               0.00053       2.38597       0.85137       0.79587
    18  C(13)             -0.00043      -0.48807      -0.17416      -0.16280
    19  C(13)              0.00317       3.56341       1.27151       1.18862
    20  C(13)              0.00287       3.22259       1.14990       1.07494
    21  H(1)              -0.00003      -0.11739      -0.04189      -0.03916
    22  H(1)               0.00013       0.57887       0.20656       0.19309
    23  C(13)             -0.00132      -1.48786      -0.53090      -0.49630
    24  H(1)              -0.00005      -0.23304      -0.08316      -0.07773
    25  H(1)               0.00022       0.96548       0.34451       0.32205
    26  C(13)              0.00011       0.12296       0.04388       0.04102
    27  N(14)              0.09134      29.51266      10.53085       9.84437
    28  H(1)               0.00034       1.52621       0.54459       0.50909
    29  H(1)               0.00001       0.03423       0.01221       0.01142
    30  H(1)              -0.00169      -7.54051      -2.69064      -2.51524
    31  O(17)             -0.00255       1.54405       0.55095       0.51504
    32  O(17)             -0.00021       0.12842       0.04582       0.04284
    33  H(1)              -0.00001      -0.03072      -0.01096      -0.01025
    34  Cu(63)            -0.04502     -53.40074     -19.05471     -17.81257
    35  Cl(35)             0.04250      18.63408       6.64910       6.21566
    36  H(1)               0.00027       1.21432       0.43330       0.40505
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.000807      0.002716     -0.001909
     2   Atom       -0.004012      0.009371     -0.005360
     3   Atom        0.002142      0.000101     -0.002244
     4   Atom       -0.000622      0.001459     -0.000837
     5   Atom       -0.000588      0.001702     -0.001114
     6   Atom        0.009404     -0.002956     -0.006448
     7   Atom        0.001719     -0.000263     -0.001456
     8   Atom        0.000791      0.000567     -0.001358
     9   Atom       -0.025755      0.046915     -0.021160
    10   Atom       -0.002503      0.004918     -0.002414
    11   Atom       -0.004766      0.009387     -0.004620
    12   Atom       -0.009355     -0.002989      0.012344
    13   Atom        0.010186     -0.008434     -0.001753
    14   Atom        0.003078     -0.002731     -0.000346
    15   Atom        0.135399     -0.065428     -0.069971
    16   Atom        0.008466     -0.005005     -0.003461
    17   Atom        0.002923     -0.001351     -0.001571
    18   Atom        0.001669     -0.005662      0.003993
    19   Atom        0.005675     -0.003137     -0.002538
    20   Atom        0.006340     -0.002828     -0.003513
    21   Atom        0.001957     -0.001160     -0.000798
    22   Atom        0.000882     -0.000537     -0.000345
    23   Atom        0.004971     -0.000542     -0.004429
    24   Atom        0.003197     -0.001562     -0.001635
    25   Atom        0.001404     -0.000135     -0.001270
    26   Atom        0.001317     -0.001387      0.000070
    27   Atom        0.166434     -0.083388     -0.083046
    28   Atom       -0.001169     -0.002410      0.003579
    29   Atom        0.000479     -0.003331      0.002852
    30   Atom        0.017830     -0.003602     -0.014228
    31   Atom       -0.002684     -0.002905      0.005588
    32   Atom        0.000346     -0.000539      0.000193
    33   Atom       -0.000097     -0.000604      0.000701
    34   Atom        1.975013      0.730833     -2.705846
    35   Atom       -0.185433      0.381000     -0.195566
    36   Atom        0.000366      0.004130     -0.004496
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003289     -0.000989     -0.001692
     2   Atom        0.002598      0.000151      0.000650
     3   Atom        0.003598     -0.000308      0.000026
     4   Atom        0.002974     -0.001963     -0.002683
     5   Atom        0.001481     -0.000369     -0.000711
     6   Atom        0.002432      0.002689      0.002988
     7   Atom        0.001759     -0.000329     -0.000090
     8   Atom        0.002114      0.000642      0.000686
     9   Atom        0.086359      0.059074      0.089138
    10   Atom        0.000813      0.000269      0.001692
    11   Atom       -0.001050      0.000314     -0.003073
    12   Atom        0.005885      0.000894      0.013488
    13   Atom        0.001543      0.002348      0.011098
    14   Atom        0.001591      0.004325      0.001296
    15   Atom       -0.076110     -0.068785      0.013895
    16   Atom       -0.002784      0.004415      0.001364
    17   Atom        0.000119      0.000376      0.000156
    18   Atom       -0.001436     -0.008755      0.001678
    19   Atom       -0.003140     -0.003049      0.000772
    20   Atom       -0.002747     -0.000357     -0.000017
    21   Atom       -0.000024     -0.001545     -0.000010
    22   Atom       -0.001131     -0.001337      0.000978
    23   Atom       -0.007487      0.002142     -0.002080
    24   Atom       -0.000595      0.000696      0.000087
    25   Atom       -0.001576      0.000018     -0.000146
    26   Atom       -0.004326      0.004890     -0.003823
    27   Atom       -0.025432     -0.032174      0.004930
    28   Atom       -0.001967     -0.003866      0.003815
    29   Atom        0.000746     -0.004937     -0.001483
    30   Atom        0.010223     -0.000795      0.004742
    31   Atom       -0.003998      0.006218     -0.007088
    32   Atom       -0.001531      0.001774     -0.001467
    33   Atom       -0.000892      0.001532     -0.001163
    34   Atom        0.384289     -1.216468      2.241374
    35   Atom        0.125627      0.020551      0.095114
    36   Atom       -0.005485     -0.000463     -0.000035
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0028    -0.373    -0.133    -0.124  0.8486 -0.5258 -0.0576
     1 C(13)  Bbb    -0.0024    -0.328    -0.117    -0.110  0.1870  0.1963  0.9626
              Bcc     0.0052     0.701     0.250     0.234  0.4948  0.8276 -0.2649
 
              Baa    -0.0054    -0.723    -0.258    -0.241 -0.0399 -0.0370  0.9985
     2 C(13)  Bbb    -0.0045    -0.603    -0.215    -0.201  0.9821 -0.1855  0.0323
              Bcc     0.0099     1.327     0.473     0.443  0.1840  0.9820  0.0437
 
              Baa    -0.0027    -0.364    -0.130    -0.121 -0.5598  0.7200 -0.4102
     3 C(13)  Bbb    -0.0022    -0.290    -0.103    -0.097 -0.2236  0.3454  0.9114
              Bcc     0.0049     0.653     0.233     0.218  0.7979  0.6019 -0.0323
 
              Baa    -0.0027    -1.466    -0.523    -0.489  0.8589 -0.4267  0.2833
     4 H(1)   Bbb    -0.0026    -1.391    -0.496    -0.464 -0.0013  0.5513  0.8343
              Bcc     0.0054     2.857     1.019     0.953  0.5122  0.7169 -0.4730
 
              Baa    -0.0013    -0.706    -0.252    -0.235  0.8491 -0.3160  0.4232
     5 H(1)   Bbb    -0.0013    -0.682    -0.243    -0.228 -0.3046  0.3616  0.8812
              Bcc     0.0026     1.388     0.495     0.463  0.4315  0.8771 -0.2108
 
              Baa    -0.0082    -1.106    -0.395    -0.369 -0.0701 -0.4662  0.8819
     6 C(13)  Bbb    -0.0022    -0.301    -0.107    -0.100 -0.2788  0.8580  0.4315
              Bcc     0.0105     1.407     0.502     0.469  0.9578  0.2156  0.1901
 
              Baa    -0.0015    -0.809    -0.289    -0.270  0.2450 -0.2771  0.9291
     7 H(1)   Bbb    -0.0013    -0.670    -0.239    -0.224 -0.4444  0.8196  0.3616
              Bcc     0.0028     1.479     0.528     0.493  0.8617  0.5015 -0.0777
 
              Baa    -0.0016    -0.843    -0.301    -0.281  0.1019 -0.3922  0.9142
     8 H(1)   Bbb    -0.0014    -0.756    -0.270    -0.252  0.6993 -0.6254 -0.3462
              Bcc     0.0030     1.600     0.571     0.534  0.7075  0.6746  0.2105
 
              Baa    -0.0831    -3.206    -1.144    -1.069  0.7903 -0.6022  0.1129
     9 N(14)  Bbb    -0.0824    -3.178    -1.134    -1.060 -0.3810 -0.3386  0.8603
              Bcc     0.1655     6.384     2.278     2.129  0.4799  0.7229  0.4970
 
              Baa    -0.0028    -1.505    -0.537    -0.502 -0.3629 -0.1625  0.9176
    10 H(1)   Bbb    -0.0026    -1.366    -0.488    -0.456  0.9256 -0.1764  0.3348
              Bcc     0.0054     2.871     1.025     0.958  0.1074  0.9708  0.2144
 
              Baa    -0.0053    -2.819    -1.006    -0.940 -0.2039  0.1867  0.9610
    11 H(1)   Bbb    -0.0048    -2.576    -0.919    -0.859  0.9763  0.1122  0.1853
              Bcc     0.0101     5.395     1.925     1.800 -0.0732  0.9760 -0.2052
 
              Baa    -0.0150    -7.983    -2.849    -2.663 -0.6631  0.6795 -0.3139
    12 H(1)   Bbb    -0.0057    -3.043    -1.086    -1.015  0.7378  0.5226 -0.4271
              Bcc     0.0207    11.027     3.935     3.678  0.1262  0.5149  0.8479
 
              Baa    -0.0167    -2.239    -0.799    -0.747  0.0061  0.8021 -0.5971
    13 C(13)  Bbb     0.0050     0.669     0.239     0.223 -0.4745  0.5280  0.7043
              Bcc     0.0117     1.570     0.560     0.524  0.8802  0.2790  0.3838
 
              Baa    -0.0034    -1.823    -0.650    -0.608 -0.3445 -0.5866  0.7330
    14 H(1)   Bbb    -0.0031    -1.630    -0.582    -0.544 -0.4827  0.7803  0.3975
              Bcc     0.0065     3.453     1.232     1.152  0.8052  0.2169  0.5520
 
              Baa    -0.0987     7.139     2.547     2.381  0.4010  0.6476  0.6479
    15 O(17)  Bbb    -0.0817     5.913     2.110     1.972 -0.0199 -0.7009  0.7129
              Bcc     0.1804   -13.052    -4.657    -4.354  0.9159 -0.2988 -0.2682
 
              Baa    -0.0073     0.527     0.188     0.176  0.3006  0.7335 -0.6096
    16 O(17)  Bbb    -0.0030     0.215     0.077     0.072 -0.1233  0.6637  0.7378
              Bcc     0.0103    -0.742    -0.265    -0.247  0.9457 -0.1466  0.2899
 
              Baa    -0.0017    -0.891    -0.318    -0.297 -0.0632 -0.4191  0.9057
    17 H(1)   Bbb    -0.0013    -0.687    -0.245    -0.229 -0.0627  0.9074  0.4155
              Bcc     0.0030     1.578     0.563     0.526  0.9960  0.0305  0.0837
 
              Baa    -0.0060    -0.807    -0.288    -0.269  0.6799 -0.3366  0.6515
    18 C(13)  Bbb    -0.0059    -0.796    -0.284    -0.265  0.3323  0.9334  0.1354
              Bcc     0.0119     1.602     0.572     0.534 -0.6537  0.1245  0.7464
 
              Baa    -0.0042    -0.562    -0.201    -0.188  0.3629  0.8976  0.2501
    19 C(13)  Bbb    -0.0035    -0.464    -0.165    -0.155  0.1928 -0.3350  0.9223
              Bcc     0.0076     1.026     0.366     0.342  0.9117 -0.2865 -0.2946
 
              Baa    -0.0037    -0.493    -0.176    -0.164  0.2312  0.7647  0.6015
    20 C(13)  Bbb    -0.0034    -0.462    -0.165    -0.154 -0.1357 -0.5869  0.7982
              Bcc     0.0071     0.954     0.340     0.318  0.9634 -0.2662 -0.0319
 
              Baa    -0.0015    -0.796    -0.284    -0.265  0.4086  0.0566  0.9110
    21 H(1)   Bbb    -0.0012    -0.618    -0.221    -0.206 -0.0189  0.9984 -0.0535
              Bcc     0.0026     1.414     0.504     0.472  0.9125 -0.0046 -0.4090
 
              Baa    -0.0014    -0.762    -0.272    -0.254  0.0789 -0.6896  0.7199
    22 H(1)   Bbb    -0.0010    -0.556    -0.198    -0.186  0.6674  0.5730  0.4757
              Bcc     0.0025     1.318     0.470     0.440  0.7405 -0.4429 -0.5054
 
              Baa    -0.0060    -0.804    -0.287    -0.268  0.4531  0.7844  0.4235
    23 C(13)  Bbb    -0.0048    -0.641    -0.229    -0.214 -0.3892 -0.2533  0.8856
              Bcc     0.0108     1.445     0.515     0.482  0.8020 -0.5661  0.1905
 
              Baa    -0.0019    -0.991    -0.354    -0.331 -0.1780 -0.5904  0.7872
    24 H(1)   Bbb    -0.0015    -0.803    -0.287    -0.268  0.0120  0.7986  0.6017
              Bcc     0.0034     1.794     0.640     0.599  0.9840 -0.1165  0.1350
 
              Baa    -0.0013    -0.711    -0.254    -0.237  0.2311  0.4116  0.8816
    25 H(1)   Bbb    -0.0011    -0.565    -0.201    -0.188  0.4779  0.7412 -0.4713
              Bcc     0.0024     1.276     0.455     0.426  0.8475 -0.5303  0.0254
 
              Baa    -0.0046    -0.622    -0.222    -0.207  0.3527  0.8713  0.3413
    26 C(13)  Bbb    -0.0042    -0.568    -0.203    -0.190 -0.6695 -0.0199  0.7426
              Bcc     0.0089     1.191     0.425     0.397  0.6538 -0.4904  0.5762
 
              Baa    -0.0883    -3.407    -1.216    -1.136  0.0448 -0.5802  0.8133
    27 N(14)  Bbb    -0.0848    -3.270    -1.167    -1.091  0.1546  0.8083  0.5681
              Bcc     0.1731     6.677     2.382     2.227  0.9870 -0.1003 -0.1259
 
              Baa    -0.0043    -2.279    -0.813    -0.760  0.0667  0.9099 -0.4094
    28 H(1)   Bbb    -0.0033    -1.767    -0.631    -0.590  0.8935  0.1282  0.4303
              Bcc     0.0076     4.046     1.444     1.350 -0.4440  0.3945  0.8045
 
              Baa    -0.0038    -2.048    -0.731    -0.683  0.4035  0.7842  0.4715
    29 H(1)   Bbb    -0.0032    -1.686    -0.602    -0.562  0.6842 -0.6007  0.4136
              Bcc     0.0070     3.734     1.333     1.246 -0.6075 -0.1557  0.7789
 
              Baa    -0.0167    -8.913    -3.180    -2.973  0.1500 -0.4378  0.8864
    30 H(1)   Bbb    -0.0052    -2.801    -0.999    -0.934 -0.3459  0.8167  0.4619
              Bcc     0.0220    11.713     4.180     3.907  0.9262  0.3759  0.0289
 
              Baa    -0.0071     0.512     0.183     0.171  0.3413  0.8816  0.3259
    31 O(17)  Bbb    -0.0060     0.434     0.155     0.145  0.8386 -0.1290 -0.5292
              Bcc     0.0131    -0.945    -0.337    -0.315  0.4245 -0.4539  0.7834
 
              Baa    -0.0017     0.125     0.045     0.042  0.3534  0.8719  0.3390
    32 O(17)  Bbb    -0.0015     0.109     0.039     0.036 -0.6919 -0.0003  0.7220
              Bcc     0.0032    -0.234    -0.084    -0.078  0.6296 -0.4897  0.6031
 
              Baa    -0.0013    -0.686    -0.245    -0.229 -0.3275  0.6836  0.6523
    33 H(1)   Bbb    -0.0013    -0.681    -0.243    -0.227  0.7650  0.5970 -0.2415
              Bcc     0.0026     1.368     0.488     0.456  0.5545 -0.4199  0.7185
 
              Baa    -4.0749  -576.925  -205.861  -192.441  0.2042 -0.4271  0.8808
    34 Cu(63) Bbb     1.7616   249.406    88.994    83.193  0.3607  0.8693  0.3379
              Bcc     2.3133   327.519   116.867   109.249  0.9100 -0.2487 -0.3316
 
              Baa    -0.2122   -11.104    -3.962    -3.704  0.9456 -0.1544 -0.2862
    35 Cl(35) Bbb    -0.2108   -11.031    -3.936    -3.679  0.2526 -0.2056  0.9455
              Bcc     0.4229    22.135     7.898     7.383  0.2048  0.9664  0.1554
 
              Baa    -0.0046    -2.478    -0.884    -0.827  0.2881  0.1839  0.9398
    36 H(1)   Bbb    -0.0034    -1.818    -0.649    -0.606  0.7607  0.5521 -0.3413
              Bcc     0.0081     4.296     1.533     1.433 -0.5816  0.8133  0.0192
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Apr 11 13:22:44 2022, MaxMem=  1073741824 cpu:        17.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     247
 Leave Link  701 at Mon Apr 11 13:23:05 2022, MaxMem=  1073741824 cpu:       227.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Apr 11 13:23:06 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Apr 11 13:29:44 2022, MaxMem=  1073741824 cpu:      6357.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.46166010D+00-5.38299136D+00-2.91866245D+00
 Polarizability= 2.24886306D+02-1.53305602D+00 2.02807609D+02
                 1.46883510D+00 4.50441500D+00 1.86653436D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000519389    0.000096352    0.000548751
      2        6           0.000031812    0.001178190   -0.001087157
      3        6           0.002161991    0.000171738   -0.000832173
      4        1          -0.000276784    0.000330721    0.000472391
      5        1          -0.000089540    0.000193352    0.000108868
      6        6          -0.003645015    0.000740280    0.002069586
      7        1           0.000104551   -0.000730159    0.000195893
      8        1           0.000547798    0.000216118   -0.000185603
      9        7           0.000258725    0.007111036    0.006628360
     10        1           0.000251573    0.000160953   -0.000205443
     11        1          -0.001554672   -0.000291262    0.000533580
     12        1          -0.002121338    0.002054545    0.001038223
     13        6           0.002185537    0.005975947    0.003355329
     14        1           0.000077761   -0.000291711    0.000333946
     15        8          -0.002972607   -0.010823037   -0.006903365
     16        8           0.002358130   -0.000248391   -0.000624595
     17        1           0.000565932   -0.000199690   -0.000495603
     18        6           0.000720807   -0.000812185    0.000011164
     19        6          -0.000051706    0.000017683   -0.000241317
     20        6           0.000263010   -0.000314001   -0.000066006
     21        1           0.000002182   -0.000051247    0.000002434
     22        1           0.000113914   -0.000112551   -0.000057293
     23        6          -0.000166484    0.000061771    0.001024147
     24        1           0.000478487    0.000163508    0.000134539
     25        1          -0.000237039    0.000058711    0.000128473
     26        6           0.002156165   -0.000161231    0.001945518
     27        7           0.000577248   -0.000169081   -0.000161914
     28        1          -0.000854551    0.000522784   -0.000353040
     29        1           0.000052440    0.000067118    0.000057656
     30        1          -0.000739316    0.001016812   -0.000101567
     31        8          -0.001125315   -0.001356926   -0.002022118
     32        8          -0.000287827    0.000629815   -0.000690013
     33        1           0.000371199    0.000067371   -0.000553966
     34       29           0.001197811   -0.005239678   -0.003955965
     35       17          -0.000008368   -0.000247469    0.000122657
     36        1           0.000172880    0.000213816   -0.000174377
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010823037 RMS     0.002007750
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Apr 11 13:29:45 2022, MaxMem=  1073741824 cpu:         7.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.010572533 RMS     0.001254467
 Search for a local minimum.
 Step number   1 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12545D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00021   0.00059   0.00077   0.00316   0.00375
     Eigenvalues ---    0.00456   0.00549   0.01069   0.01272   0.01356
     Eigenvalues ---    0.01456   0.01591   0.01807   0.01995   0.02185
     Eigenvalues ---    0.02401   0.02810   0.03347   0.03576   0.03634
     Eigenvalues ---    0.04025   0.04131   0.04175   0.04236   0.04310
     Eigenvalues ---    0.04392   0.04458   0.04520   0.04605   0.04700
     Eigenvalues ---    0.04785   0.04817   0.05145   0.05213   0.05330
     Eigenvalues ---    0.05383   0.05649   0.05925   0.06239   0.06366
     Eigenvalues ---    0.06432   0.06485   0.06681   0.06754   0.06930
     Eigenvalues ---    0.07077   0.07213   0.07480   0.08008   0.08832
     Eigenvalues ---    0.09067   0.09462   0.09590   0.10283   0.10427
     Eigenvalues ---    0.12005   0.14972   0.15848   0.16601   0.16985
     Eigenvalues ---    0.17507   0.20301   0.22071   0.22406   0.23272
     Eigenvalues ---    0.24221   0.24490   0.24737   0.24937   0.25506
     Eigenvalues ---    0.25975   0.26836   0.28253   0.30314   0.30373
     Eigenvalues ---    0.30984   0.31887   0.32184   0.33554   0.35281
     Eigenvalues ---    0.35394   0.35736   0.35973   0.36101   0.36219
     Eigenvalues ---    0.36389   0.36642   0.36732   0.36780   0.36894
     Eigenvalues ---    0.36944   0.37236   0.38165   0.42319   0.45010
     Eigenvalues ---    0.47564   0.51287   0.51871   0.55115   0.55341
     Eigenvalues ---    0.82730   0.90133
 RFO step:  Lambda=-2.94997767D-03 EMin= 2.09806150D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05396472 RMS(Int)=  0.00114026
 Iteration  2 RMS(Cart)=  0.00170176 RMS(Int)=  0.00017057
 Iteration  3 RMS(Cart)=  0.00000145 RMS(Int)=  0.00017057
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00017057
 ITry= 1 IFail=0 DXMaxC= 2.49D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86557  -0.00032   0.00000   0.00180   0.00180   2.86737
    R2        2.88104  -0.00130   0.00000  -0.00574  -0.00567   2.87537
    R3        2.05621  -0.00058   0.00000  -0.00165  -0.00165   2.05456
    R4        2.04753   0.00018   0.00000   0.00039   0.00039   2.04791
    R5        2.83380   0.00106   0.00000   0.00534   0.00522   2.83901
    R6        2.05014  -0.00001   0.00000  -0.00039  -0.00039   2.04976
    R7        2.04222  -0.00159   0.00000  -0.00185  -0.00185   2.04037
    R8        2.91262  -0.00054   0.00000  -0.00524  -0.00514   2.90748
    R9        2.04877  -0.00006   0.00000  -0.00014  -0.00014   2.04862
   R10        2.05001  -0.00013   0.00000  -0.00008  -0.00008   2.04993
   R11        2.80701  -0.00067   0.00000  -0.00128  -0.00143   2.80558
   R12        2.84529   0.00242   0.00000   0.00618   0.00628   2.85157
   R13        2.05142   0.00035   0.00000   0.00141   0.00141   2.05282
   R14        1.90709   0.00026   0.00000  -0.00140  -0.00140   1.90568
   R15        3.82546   0.01057   0.00000   0.09165   0.09142   3.91688
   R16        2.29751   0.00400   0.00000   0.00716   0.00734   2.30484
   R17        2.46221  -0.00247   0.00000  -0.00181  -0.00181   2.46041
   R18        3.78804   0.00214   0.00000   0.00011   0.00024   3.78828
   R19        1.81671  -0.00076   0.00000  -0.00172  -0.00172   1.81499
   R20        2.92363   0.00002   0.00000  -0.00160  -0.00158   2.92205
   R21        2.80221  -0.00039   0.00000  -0.00039  -0.00039   2.80182
   R22        2.04712   0.00065   0.00000   0.00167   0.00167   2.04878
   R23        2.04533  -0.00003   0.00000  -0.00029  -0.00029   2.04504
   R24        2.91921  -0.00025   0.00000  -0.00101  -0.00101   2.91820
   R25        2.04826   0.00004   0.00000   0.00011   0.00011   2.04837
   R26        2.04940  -0.00010   0.00000  -0.00029  -0.00029   2.04911
   R27        2.87611   0.00036   0.00000   0.00312   0.00309   2.87920
   R28        2.05244   0.00003   0.00000  -0.00001  -0.00001   2.05243
   R29        2.04678  -0.00007   0.00000  -0.00025  -0.00025   2.04653
   R30        2.83872   0.00100   0.00000  -0.00021  -0.00021   2.83851
   R31        2.78363   0.00071   0.00000  -0.00216  -0.00214   2.78149
   R32        2.05933   0.00006   0.00000   0.00015   0.00015   2.05948
   R33        2.28877   0.00203   0.00000   0.00136   0.00136   2.29013
   R34        2.47304   0.00111   0.00000   0.00330   0.00330   2.47635
   R35        1.91953  -0.00113   0.00000  -0.00263  -0.00263   1.91690
   R36        3.87448   0.00103   0.00000  -0.01457  -0.01457   3.85991
   R37        1.82006   0.00037   0.00000   0.00012   0.00012   1.82018
   R38        4.32703   0.00021   0.00000   0.00047   0.00047   4.32750
    A1        1.79217  -0.00008   0.00000   0.00297   0.00273   1.79490
    A2        1.92903   0.00012   0.00000   0.00318   0.00320   1.93223
    A3        1.95114   0.00008   0.00000  -0.00139  -0.00126   1.94988
    A4        1.93631  -0.00047   0.00000  -0.00354  -0.00354   1.93277
    A5        1.96888   0.00034   0.00000   0.00032   0.00045   1.96933
    A6        1.88611   0.00000   0.00000  -0.00133  -0.00137   1.88474
    A7        1.82523  -0.00041   0.00000   0.00787   0.00722   1.83246
    A8        1.93587   0.00028   0.00000   0.00047   0.00070   1.93657
    A9        1.96793  -0.00020   0.00000  -0.00410  -0.00397   1.96396
   A10        1.89875  -0.00002   0.00000  -0.00207  -0.00195   1.89680
   A11        1.93125   0.00038   0.00000  -0.00248  -0.00221   1.92904
   A12        1.90297  -0.00002   0.00000   0.00049   0.00037   1.90334
   A13        1.78909   0.00113   0.00000   0.00390   0.00366   1.79275
   A14        1.97470  -0.00009   0.00000   0.00122   0.00129   1.97599
   A15        1.93914  -0.00052   0.00000  -0.00200  -0.00193   1.93721
   A16        1.98073  -0.00078   0.00000  -0.00197  -0.00184   1.97890
   A17        1.89892  -0.00020   0.00000  -0.00283  -0.00282   1.89610
   A18        1.88026   0.00043   0.00000   0.00143   0.00138   1.88164
   A19        1.85841  -0.00076   0.00000  -0.00456  -0.00517   1.85324
   A20        1.96436   0.00091   0.00000   0.00401   0.00458   1.96894
   A21        1.94821   0.00001   0.00000   0.00368   0.00369   1.95190
   A22        1.88079  -0.00046   0.00000   0.00694   0.00685   1.88764
   A23        1.92724   0.00034   0.00000  -0.00098  -0.00057   1.92667
   A24        1.88397  -0.00005   0.00000  -0.00878  -0.00904   1.87493
   A25        1.87590   0.00046   0.00000   0.00410   0.00347   1.87937
   A26        1.89375  -0.00082   0.00000  -0.00121  -0.00137   1.89238
   A27        2.05675   0.00162   0.00000  -0.00106  -0.00148   2.05527
   A28        1.89333  -0.00023   0.00000  -0.00513  -0.00462   1.88871
   A29        1.96286  -0.00256   0.00000  -0.03512  -0.03504   1.92782
   A30        1.77313   0.00147   0.00000   0.04055   0.04073   1.81387
   A31        2.08413   0.00645   0.00000   0.03684   0.03668   2.12081
   A32        2.10279  -0.00087   0.00000  -0.01168  -0.01163   2.09116
   A33        2.09626  -0.00558   0.00000  -0.02511  -0.02506   2.07120
   A34        2.04471  -0.00619   0.00000  -0.02584  -0.02635   2.01836
   A35        1.98569  -0.00020   0.00000   0.00303   0.00303   1.98871
   A36        1.83521   0.00037   0.00000   0.00147   0.00145   1.83666
   A37        1.94149   0.00040   0.00000   0.00078   0.00081   1.94229
   A38        1.98686  -0.00034   0.00000   0.00135   0.00132   1.98818
   A39        1.90286  -0.00074   0.00000  -0.00671  -0.00671   1.89615
   A40        1.90439   0.00012   0.00000   0.00183   0.00184   1.90622
   A41        1.89104   0.00015   0.00000   0.00086   0.00086   1.89190
   A42        1.84054   0.00018   0.00000   0.00046   0.00047   1.84101
   A43        1.94332  -0.00001   0.00000  -0.00042  -0.00043   1.94289
   A44        1.92333  -0.00007   0.00000   0.00030   0.00031   1.92364
   A45        1.93740  -0.00004   0.00000  -0.00012  -0.00013   1.93727
   A46        1.94068  -0.00007   0.00000   0.00041   0.00042   1.94110
   A47        1.87943   0.00001   0.00000  -0.00060  -0.00060   1.87883
   A48        1.78184  -0.00025   0.00000   0.00203   0.00198   1.78382
   A49        1.94074   0.00010   0.00000  -0.00069  -0.00067   1.94007
   A50        1.97470  -0.00008   0.00000  -0.00077  -0.00076   1.97394
   A51        1.91530   0.00039   0.00000   0.00346   0.00348   1.91878
   A52        1.96218  -0.00005   0.00000  -0.00375  -0.00374   1.95843
   A53        1.88801  -0.00008   0.00000  -0.00009  -0.00010   1.88791
   A54        2.12007  -0.00136   0.00000  -0.00776  -0.00774   2.11233
   A55        1.81819   0.00026   0.00000   0.00219   0.00219   1.82038
   A56        1.89563  -0.00016   0.00000   0.00074   0.00071   1.89634
   A57        1.90455   0.00093   0.00000  -0.00114  -0.00117   1.90338
   A58        1.83865   0.00072   0.00000   0.00350   0.00350   1.84215
   A59        1.87599  -0.00034   0.00000   0.00364   0.00364   1.87964
   A60        2.11100   0.00197   0.00000   0.00530   0.00530   2.11630
   A61        2.00351  -0.00057   0.00000  -0.00360  -0.00360   1.99991
   A62        2.16763  -0.00139   0.00000  -0.00175  -0.00175   2.16588
   A63        1.79842  -0.00032   0.00000   0.00200   0.00197   1.80039
   A64        1.84071   0.00042   0.00000   0.00620   0.00627   1.84698
   A65        2.25227  -0.00232   0.00000  -0.02986  -0.02974   2.22253
   A66        1.86155  -0.00070   0.00000   0.00062   0.00052   1.86207
   A67        2.00593   0.00253   0.00000   0.01460   0.01438   2.02030
   A68        1.66093   0.00039   0.00000   0.01147   0.01148   1.67240
   A69        1.92098   0.00099   0.00000   0.00387   0.00387   1.92485
   A70        1.39024   0.00275   0.00000   0.01543   0.01524   1.40548
   A71        1.75136  -0.00123   0.00000  -0.01982  -0.01992   1.73143
   A72        2.82285  -0.00030   0.00000  -0.00637  -0.00661   2.81624
   A73        1.57778  -0.00258   0.00000  -0.00515  -0.00462   1.57317
   A74        1.56381   0.00105   0.00000   0.00672   0.00629   1.57010
   A75        3.14159   0.00152   0.00000  -0.00438  -0.00468   3.13691
   A76        3.14159  -0.00027   0.00000  -0.01018  -0.01022   3.13137
    D1        0.66238  -0.00067   0.00000  -0.03980  -0.03993   0.62244
    D2       -1.38159  -0.00055   0.00000  -0.04202  -0.04206  -1.42365
    D3        2.76170  -0.00058   0.00000  -0.04004  -0.04020   2.72150
    D4       -1.40391  -0.00014   0.00000  -0.03877  -0.03879  -1.44269
    D5        2.83531  -0.00002   0.00000  -0.04099  -0.04091   2.79440
    D6        0.69542  -0.00005   0.00000  -0.03901  -0.03905   0.65637
    D7        2.77759  -0.00027   0.00000  -0.03834  -0.03839   2.73919
    D8        0.73362  -0.00015   0.00000  -0.04055  -0.04052   0.69310
    D9       -1.40628  -0.00019   0.00000  -0.03857  -0.03866  -1.44493
   D10       -0.68021   0.00007   0.00000   0.00044   0.00060  -0.67962
   D11       -2.81999   0.00033   0.00000  -0.00036  -0.00025  -2.82024
   D12        1.34558   0.00022   0.00000  -0.00161  -0.00155   1.34403
   D13        1.38094  -0.00005   0.00000   0.00417   0.00420   1.38514
   D14       -0.75884   0.00020   0.00000   0.00337   0.00336  -0.75549
   D15       -2.87646   0.00010   0.00000   0.00212   0.00206  -2.87440
   D16       -2.78323  -0.00015   0.00000   0.00010   0.00018  -2.78305
   D17        1.36017   0.00011   0.00000  -0.00070  -0.00067   1.35950
   D18       -0.75745   0.00000   0.00000  -0.00195  -0.00196  -0.75941
   D19       -0.38089   0.00031   0.00000   0.06273   0.06284  -0.31805
   D20       -2.42499   0.00077   0.00000   0.06721   0.06713  -2.35786
   D21        1.85788  -0.00150   0.00000   0.01663   0.01638   1.87427
   D22        1.68846   0.00041   0.00000   0.06644   0.06653   1.75499
   D23       -0.35564   0.00086   0.00000   0.07091   0.07083  -0.28481
   D24       -2.35595  -0.00141   0.00000   0.02034   0.02008  -2.33588
   D25       -2.50453   0.00060   0.00000   0.06423   0.06443  -2.44011
   D26        1.73455   0.00106   0.00000   0.06870   0.06873   1.80327
   D27       -0.26576  -0.00122   0.00000   0.01812   0.01797  -0.24779
   D28        0.45521  -0.00011   0.00000   0.03768   0.03757   0.49278
   D29       -1.60181   0.00042   0.00000   0.02987   0.02995  -1.57186
   D30        2.55969  -0.00018   0.00000   0.03571   0.03572   2.59540
   D31        2.59090   0.00010   0.00000   0.04066   0.04055   2.63145
   D32        0.53388   0.00063   0.00000   0.03285   0.03293   0.56681
   D33       -1.58780   0.00004   0.00000   0.03869   0.03869  -1.54911
   D34       -1.59937   0.00000   0.00000   0.03923   0.03916  -1.56021
   D35        2.62679   0.00053   0.00000   0.03142   0.03154   2.65833
   D36        0.50511  -0.00006   0.00000   0.03726   0.03730   0.54241
   D37       -0.04970   0.00009   0.00000  -0.06133  -0.06121  -0.11092
   D38        1.99467  -0.00075   0.00000  -0.06324  -0.06340   1.93127
   D39       -2.34143  -0.00046   0.00000  -0.03582  -0.03559  -2.37703
   D40        2.06174   0.00049   0.00000  -0.05538  -0.05500   2.00674
   D41       -2.17707  -0.00035   0.00000  -0.05730  -0.05718  -2.23425
   D42       -0.22999  -0.00005   0.00000  -0.02988  -0.02937  -0.25937
   D43       -2.16762   0.00036   0.00000  -0.06241  -0.06218  -2.22980
   D44       -0.12324  -0.00048   0.00000  -0.06432  -0.06436  -0.18761
   D45        1.82383  -0.00019   0.00000  -0.03690  -0.03656   1.78728
   D46        2.03988  -0.00031   0.00000   0.04479   0.04510   2.08498
   D47       -1.09699  -0.00035   0.00000   0.03425   0.03418  -1.06281
   D48       -0.00388   0.00039   0.00000   0.04370   0.04445   0.04057
   D49       -3.14076   0.00035   0.00000   0.03317   0.03354  -3.10723
   D50       -2.08547   0.00027   0.00000   0.04586   0.04635  -2.03912
   D51        1.06083   0.00023   0.00000   0.03532   0.03544   1.09627
   D52       -1.92261   0.00082   0.00000   0.04415   0.04425  -1.87836
   D53        1.21898   0.00109   0.00000   0.05433   0.05447   1.27345
   D54       -2.93419  -0.00007   0.00000  -0.00654  -0.00624  -2.94043
   D55        0.27431   0.00050   0.00000   0.01572   0.01566   0.28997
   D56       -2.86728   0.00077   0.00000   0.02590   0.02588  -2.84140
   D57       -0.73727  -0.00039   0.00000  -0.03497  -0.03484  -0.77210
   D58        2.29510  -0.00004   0.00000   0.01738   0.01707   2.31217
   D59       -0.84649   0.00023   0.00000   0.02755   0.02729  -0.81921
   D60        1.28352  -0.00093   0.00000  -0.03331  -0.03343   1.25009
   D61        0.24752  -0.00056   0.00000  -0.03081  -0.03069   0.21683
   D62       -2.89877  -0.00051   0.00000  -0.02028  -0.01985  -2.91862
   D63       -0.03203   0.00019   0.00000   0.01599   0.01599  -0.01604
   D64        3.11431   0.00012   0.00000   0.00521   0.00521   3.11952
   D65       -0.29706   0.00113   0.00000   0.01190   0.01146  -0.28560
   D66        2.57566   0.00073   0.00000  -0.00215  -0.00259   2.57307
   D67        0.18872  -0.00017   0.00000   0.00423   0.00422   0.19294
   D68       -1.91415  -0.00023   0.00000   0.00432   0.00432  -1.90983
   D69        2.28470  -0.00019   0.00000   0.00515   0.00515   2.28985
   D70       -1.86861   0.00028   0.00000   0.01095   0.01094  -1.85768
   D71        2.31170   0.00022   0.00000   0.01104   0.01104   2.32274
   D72        0.22736   0.00026   0.00000   0.01187   0.01187   0.23923
   D73        2.27218   0.00002   0.00000   0.00820   0.00818   2.28037
   D74        0.16931  -0.00004   0.00000   0.00829   0.00829   0.17760
   D75       -1.91502   0.00000   0.00000   0.00912   0.00912  -1.90591
   D76       -0.60375   0.00038   0.00000   0.00180   0.00182  -0.60194
   D77        1.34541  -0.00036   0.00000   0.00548   0.00544   1.35085
   D78       -3.01510  -0.00078   0.00000   0.01003   0.00991  -3.00519
   D79        1.47954   0.00069   0.00000   0.00013   0.00018   1.47971
   D80       -2.85448  -0.00006   0.00000   0.00381   0.00380  -2.85068
   D81       -0.93181  -0.00048   0.00000   0.00836   0.00827  -0.92354
   D82       -2.74139   0.00051   0.00000  -0.00166  -0.00161  -2.74300
   D83       -0.79223  -0.00024   0.00000   0.00202   0.00202  -0.79021
   D84        1.13044  -0.00065   0.00000   0.00657   0.00649   1.13693
   D85        0.28164   0.00011   0.00000  -0.00921  -0.00919   0.27245
   D86       -1.75988  -0.00025   0.00000  -0.01402  -0.01401  -1.77389
   D87        2.39441  -0.00016   0.00000  -0.01283  -0.01283   2.38158
   D88        2.38839   0.00018   0.00000  -0.00951  -0.00950   2.37889
   D89        0.34687  -0.00017   0.00000  -0.01431  -0.01431   0.33256
   D90       -1.78203  -0.00008   0.00000  -0.01313  -0.01313  -1.79516
   D91       -1.80288   0.00012   0.00000  -0.01008  -0.01007  -1.81294
   D92        2.43879  -0.00024   0.00000  -0.01488  -0.01488   2.42390
   D93        0.30989  -0.00015   0.00000  -0.01370  -0.01370   0.29619
   D94       -2.81821  -0.00046   0.00000   0.01583   0.01581  -2.80240
   D95       -0.66416   0.00008   0.00000   0.01076   0.01074  -0.65342
   D96        1.33137  -0.00025   0.00000   0.01629   0.01627   1.34763
   D97       -0.75845  -0.00030   0.00000   0.01759   0.01759  -0.74086
   D98        1.39561   0.00024   0.00000   0.01252   0.01252   1.40813
   D99       -2.89205  -0.00009   0.00000   0.01805   0.01805  -2.87400
   D100       1.34355  -0.00017   0.00000   0.01739   0.01739   1.36094
   D101      -2.78558   0.00037   0.00000   0.01232   0.01232  -2.77326
   D102      -0.79006   0.00004   0.00000   0.01785   0.01785  -0.77221
   D103       2.67631  -0.00037   0.00000  -0.05075  -0.05072   2.62558
   D104      -0.51234  -0.00015   0.00000  -0.05211  -0.05209  -0.56444
   D105       0.56321  -0.00053   0.00000  -0.04677  -0.04678   0.51643
   D106      -2.62544  -0.00031   0.00000  -0.04814  -0.04815  -2.67359
   D107      -1.44649  -0.00094   0.00000  -0.05224  -0.05225  -1.49874
   D108       1.64804  -0.00072   0.00000  -0.05361  -0.05362   1.59443
   D109       0.80186  -0.00029   0.00000  -0.00866  -0.00864   0.79322
   D110      -1.13186  -0.00037   0.00000  -0.01654  -0.01657  -1.14844
   D111      -2.94781  -0.00152   0.00000  -0.03664  -0.03673  -2.98455
   D112       3.09013  -0.00121   0.00000  -0.01748  -0.01745   3.07268
   D113       1.15640  -0.00129   0.00000  -0.02537  -0.02538   1.13102
   D114      -0.65955  -0.00244   0.00000  -0.04547  -0.04554  -0.70509
   D115      -1.20755  -0.00009   0.00000  -0.01208  -0.01204  -1.21960
   D116      -3.14128  -0.00016   0.00000  -0.01996  -0.01997   3.12193
   D117       1.32596  -0.00131   0.00000  -0.04006  -0.04014   1.28582
   D118      -3.07284  -0.00027   0.00000   0.00027   0.00027  -3.07257
   D119       0.01996   0.00006   0.00000  -0.00093  -0.00093   0.01903
   D120       1.05412  -0.00080   0.00000   0.01510   0.01518   1.06930
   D121      -1.81861  -0.00035   0.00000   0.03091   0.03088  -1.78773
   D122      -1.28853  -0.00085   0.00000   0.03105   0.03118  -1.25735
   D123       2.12193  -0.00040   0.00000   0.04685   0.04687   2.16881
   D124       3.05620  -0.00096   0.00000   0.02021   0.02016   3.07636
   D125       0.18348  -0.00051   0.00000   0.03601   0.03586   0.21933
         Item               Value     Threshold  Converged?
 Maximum Force            0.010573     0.000450     NO 
 RMS     Force            0.001254     0.000300     NO 
 Maximum Displacement     0.248693     0.001800     NO 
 RMS     Displacement     0.053914     0.001200     NO 
 Predicted change in Energy=-1.696504D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Apr 11 13:29:46 2022, MaxMem=  1073741824 cpu:         6.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.328546    2.453440   -0.532305
      2          6           0       -1.014469    2.184438    0.177048
      3          6           0       -3.354913    1.856983    0.419544
      4          1           0       -2.356491    1.948101   -1.494550
      5          1           0       -2.481250    3.512221   -0.705774
      6          6           0       -2.655945    0.578437    0.913470
      7          1           0       -4.314144    1.669181   -0.049334
      8          1           0       -3.523058    2.510405    1.268958
      9          7           0       -1.198083    0.850076    0.842477
     10          1           0       -0.826270    2.930779    0.941310
     11          1           0       -0.175796    2.156443   -0.502385
     12          1           0       -0.842731    0.911948    1.784208
     13          6           0       -2.953154   -0.622073    0.048903
     14          1           0       -2.945005    0.326868    1.929944
     15          8           0       -2.065844   -1.225628   -0.530750
     16          8           0       -4.180272   -1.036592   -0.083519
     17          1           0       -4.820801   -0.524480    0.416407
     18          6           0        2.194945   -0.176164    2.028403
     19          6           0        3.636978    0.365555    1.893978
     20          6           0        3.789219    0.768958    0.411147
     21          1           0        4.367672   -0.386405    2.168927
     22          1           0        3.779728    1.217719    2.549136
     23          6           0        2.341797    0.804281   -0.063305
     24          1           0        4.342911    0.017835   -0.144596
     25          1           0        4.286713    1.721779    0.278973
     26          6           0        2.004011    0.727408   -1.524888
     27          7           0        1.701887   -0.320753    0.637625
     28          1           0        1.557121    0.527925    2.550764
     29          1           0        2.130681   -1.132726    2.530391
     30          1           0        2.129175   -1.168120    0.279353
     31          8           0        0.962556    0.237700   -1.904646
     32          8           0        2.889995    1.276814   -2.318868
     33          1           0        2.583987    1.247614   -3.231696
     34         29           0       -0.196585   -0.776186    0.037207
     35         17           0        0.455942   -2.929897   -0.386940
     36          1           0        1.879785    1.723887    0.295309
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517347   0.000000
     3  C    1.521580   2.375649   0.000000
     4  H    1.087228   2.156645   2.160765   0.000000
     5  H    1.083710   2.166525   2.183905   1.756191   0.000000
     6  C    2.390208   2.411638   1.538570   2.786434   3.355527
     7  H    2.188817   3.347326   1.084085   2.449255   2.680897
     8  H    2.162095   2.755275   1.084776   3.051892   2.447155
     9  N    2.395569   1.502342   2.417571   2.830064   3.336258
    10  H    2.157830   1.084685   2.796304   3.039844   2.406225
    11  H    2.173347   1.079715   3.323614   2.404835   2.682279
    12  H    3.154375   2.057107   3.011056   3.757039   3.955525
    13  C    3.191664   3.413418   2.538602   3.056803   4.229021
    14  H    3.311344   3.201590   2.188740   3.834306   4.160355
    15  O    3.688436   3.637983   3.473795   3.329556   4.759245
    16  O    3.976258   4.523852   3.050749   3.771681   4.895465
    17  H    3.997424   4.678001   2.796463   3.979728   4.798723
    18  C    5.825291   4.393210   6.125604   6.135086   6.553374
    19  C    6.770051   5.281301   7.299647   7.064577   7.354790
    20  C    6.415188   5.013363   7.226513   6.541546   6.934825
    21  H    7.758912   6.288423   8.229911   8.005333   8.388738
    22  H    6.952216   5.435593   7.473080   7.384988   7.420177
    23  C    4.975117   3.636911   5.813245   5.042886   5.568437
    24  H    7.112723   5.787844   7.934557   7.101429   7.687316
    25  H    6.704861   5.322309   7.644114   6.879591   7.069705
    26  C    4.768172   3.759088   5.811611   4.528244   5.342631
    27  N    5.030833   3.723802   5.510111   5.115106   5.830527
    28  H    5.320840   3.871904   5.516934   5.804983   5.984940
    29  H    6.490409   5.141378   6.594374   6.769517   7.301932
    30  H    5.800497   4.597022   6.264672   5.742714   6.643199
    31  O    4.198116   3.468698   5.163765   3.756291   4.900978
    32  O    5.639985   4.722099   6.843564   5.353106   6.037333
    33  H    5.733560   5.044409   6.998101   5.283624   6.096340
    34  Cu   3.911533   3.074701   4.129745   3.799107   4.915501
    35  Cl   6.062576   5.351319   6.171487   5.738592   7.087287
    36  H    4.350546   2.933053   5.237863   4.604336   4.818603
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.205978   0.000000
     8  H    2.147268   1.752533   0.000000
     9  N    1.484651   3.343067   2.888613   0.000000
    10  H    2.980268   3.839046   2.748951   2.115972   0.000000
    11  H    3.262803   4.191491   3.803565   2.135489   1.762659
    12  H    2.038911   3.998248   3.163021   1.008445   2.187791
    13  C    1.508985   2.666794   3.409655   2.424306   4.235893
    14  H    1.086306   2.755701   2.353483   2.123221   3.499541
    15  O    2.385088   3.696828   4.395494   2.635775   4.580309
    16  O    2.434313   2.709299   3.852573   3.648347   5.295247
    17  H    2.479940   2.299079   3.409034   3.898080   5.307600
    18  C    5.034245   7.077466   6.363172   3.737944   4.467953
    19  C    6.372408   8.288319   7.500476   4.971743   5.235316
    20  C    6.467516   8.166207   7.565572   5.006576   5.124186
    21  H    7.199880   9.193478   8.453701   5.853715   6.283931
    22  H    6.670979   8.512733   7.525993   5.275078   5.170580
    23  C    5.097304   6.711914   6.251584   3.654215   3.945616
    24  H    7.100546   8.813661   8.371649   5.689424   6.031986
    25  H    7.064723   8.607281   7.911670   5.582149   5.295560
    26  C    5.261461   6.556164   6.444622   3.984077   4.352869
    27  N    4.458176   6.373726   5.976127   3.134108   4.129923
    28  H    4.520310   6.521865   5.601916   3.257787   3.747613
    29  H    5.334257   7.486083   6.843127   4.226255   5.270751
    30  H    5.133219   7.048026   6.816055   3.932031   5.096451
    31  O    4.599068   5.773637   5.946233   3.548246   4.307207
    32  O    6.457026   7.563356   7.451274   5.185421   5.212963
    33  H    6.714692   7.608506   7.690678   5.573237   5.645961
    34  Cu   2.941308   4.789739   4.835733   2.072724   3.867233
    35  Cl   4.866550   6.634698   6.940557   4.305283   6.144578
    36  H    4.718795   6.203751   5.545928   3.245953   3.032596
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.687392   0.000000
    13  C    3.967087   3.133431   0.000000
    14  H    4.114861   2.187033   2.106863   0.000000
    15  O    3.874466   3.379981   1.219671   3.039438   0.000000
    16  O    5.138749   4.292364   1.301991   2.727442   2.169460
    17  H    5.441286   4.445137   1.905962   2.556208   2.996416
    18  C    4.179277   3.235907   5.533550   5.165444   5.079858
    19  C    4.846347   4.514242   6.914445   6.582194   6.397917
    20  C    4.298954   4.833291   6.893895   6.917511   6.256781
    21  H    5.851930   5.383496   7.625256   7.351266   7.027281
    22  H    5.083223   4.695289   7.414021   6.811685   7.044598
    23  C    2.891264   3.683220   5.484850   5.670206   4.875073
    24  H    5.012022   5.604516   7.326628   7.583728   6.539683
    25  H    4.551202   5.406732   7.613294   7.547796   7.049670
    26  C    2.799860   4.368995   5.373212   6.048889   4.622379
    27  N    3.310863   3.051112   4.701787   4.866529   4.047184
    28  H    3.869986   2.548405   5.284353   4.549173   5.069177
    29  H    5.033507   3.684923   5.680135   5.315406   5.195194
    30  H    4.120282   3.927276   5.116771   5.541366   4.272910
    31  O    2.635101   4.161889   4.459635   5.475496   3.633198
    32  O    3.670481   5.558921   6.584414   7.280249   5.832660
    33  H    3.986416   6.083943   6.702089   7.619715   5.918865
    34  Cu   2.981929   2.513824   2.760899   3.514682   2.004671
    35  Cl   5.126721   4.600022   4.139800   5.247943   3.047067
    36  H    2.246961   3.207516   5.377876   5.282262   4.994998
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960449   0.000000
    18  C    6.770815   7.206979   0.000000
    19  C    8.184491   8.631883   1.546283   0.000000
    20  C    8.186421   8.706633   2.459773   1.544246   0.000000
    21  H    8.863611   9.355128   2.187394   1.083953   2.181573
    22  H    8.681842   9.030664   2.173847   1.084340   2.184599
    23  C    6.776917   7.300585   2.314753   2.387662   1.523609
    24  H    8.588375   9.196871   3.061588   2.185185   1.086099
    25  H    8.912342   9.381438   3.322377   2.206749   1.082977
    26  C    6.590493   7.205131   3.671345   3.806069   2.633804
    27  N    5.969277   6.529618   1.482659   2.407076   2.365526
    28  H    6.504216   6.807417   1.084169   2.187130   3.101342
    29  H    6.831537   7.291227   1.082189   2.217836   3.295200
    30  H    6.321242   6.981062   2.011835   2.689357   2.554483
    31  O    5.602589   6.278171   4.142336   4.647410   3.692582
    32  O    7.767709   8.377516   4.636055   4.374522   2.918819
    33  H    7.802808   8.442740   5.463254   5.306539   3.866782
    34  Cu   3.994014   4.646561   3.169274   4.409917   4.291146
    35  Cl   5.017085   5.854521   4.054758   5.116794   5.042738
    36  H    6.669936   7.068782   2.590972   2.736519   2.138048
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750272   0.000000
    23  C    3.241105   3.010552   0.000000
    24  H    2.348704   3.002180   2.151642   0.000000
    25  H    2.832476   2.380073   2.177534   1.756700   0.000000
    26  C    4.524570   4.471157   1.502076   2.806982   3.074640
    27  N    3.074996   3.215306   1.471899   2.775160   3.313894
    28  H    2.980100   2.327188   2.743255   3.909704   3.746598
    29  H    2.385745   2.871289   3.244045   3.656953   4.226767
    30  H    3.031903   3.683540   2.013203   2.546928   3.606450
    31  O    5.345869   5.360324   2.369358   3.817449   4.245080
    32  O    5.009005   4.948997   2.368834   2.902319   2.982883
    33  H    5.917625   5.903279   3.208412   3.759835   3.930510
    34  Cu   5.052583   5.108474   2.991882   4.611999   5.137921
    35  Cl   5.320097   6.072134   4.195864   4.884299   6.062700
    36  H    3.762095   2.990940   1.089832   3.028386   2.406984
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.422061   0.000000
    28  H    4.104929   2.097931   0.000000
    29  H    4.463343   2.103742   1.757028   0.000000
    30  H    2.619919   1.014379   2.891907   2.251317   0.000000
    31  O    1.211883   2.705849   4.504267   4.786663   2.847311
    32  O    1.310427   3.564361   5.103989   5.467884   3.647917
    33  H    1.876214   4.267261   5.916862   6.250853   4.286034
    34  Cu   3.089265   2.042576   3.330789   3.429177   2.370950
    35  Cl   4.131262   3.067531   4.668965   3.813843   2.519428
    36  H    2.078826   2.080716   2.573231   3.635764   2.902784
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.228533   0.000000
    33  H    2.325946   0.963197   0.000000
    34  Cu   2.478380   4.392365   4.744794   0.000000
    35  Cl   3.548769   5.230046   5.483868   2.290014   0.000000
    36  H    2.808890   2.838013   3.628016   3.260106   4.914316
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.85D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.337670   -2.462513    0.525405
      2          6           0       -1.028723   -2.190072   -0.192074
      3          6           0       -3.370172   -1.854050   -0.412101
      4          1           0       -2.356341   -1.966540    1.492735
      5          1           0       -2.491840   -3.522532    0.689780
      6          6           0       -2.671785   -0.572592   -0.899256
      7          1           0       -4.325009   -1.668300    0.066463
      8          1           0       -3.547062   -2.498682   -1.266441
      9          7           0       -1.214138   -0.848781   -0.842913
     10          1           0       -0.848837   -2.929397   -0.965108
     11          1           0       -0.184433   -2.170951    0.480677
     12          1           0       -0.866691   -0.902378   -1.788095
     13          6           0       -2.958611    0.620186   -0.020595
     14          1           0       -2.968481   -0.310324   -1.910813
     15          8           0       -2.064931    1.215684    0.557603
     16          8           0       -4.183464    1.036645    0.125957
     17          1           0       -4.829469    0.531150   -0.373658
     18          6           0        2.171844    0.180006   -2.046637
     19          6           0        3.613445   -0.366827   -1.929373
     20          6           0        3.776737   -0.785121   -0.451854
     21          1           0        4.343912    0.385845   -2.202970
     22          1           0        3.748487   -1.212917   -2.593971
     23          6           0        2.333162   -0.821244    0.034122
     24          1           0        4.337018   -0.040944    0.106621
     25          1           0        4.272691   -1.740507   -0.333084
     26          6           0        2.007585   -0.757779    1.499115
     27          7           0        1.690605    0.312288   -0.650504
     28          1           0        1.527835   -0.517244   -2.570581
     29          1           0        2.106082    1.141601   -2.538718
     30          1           0        2.123131    1.154972   -0.287505
     31          8           0        0.970621   -0.269048    1.892190
     32          8           0        2.898544   -1.317276    2.280379
     33          1           0        2.600112   -1.296196    3.195935
     34         29           0       -0.201628    0.766861   -0.030072
     35         17           0        0.460241    2.914580    0.409697
     36          1           0        1.865713   -1.736068   -0.329639
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4932071      0.2531553      0.2186451
 Leave Link  202 at Mon Apr 11 13:29:46 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2165.0074886252 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2549
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     174
 GePol: Fraction of low-weight points (<1% of avg)   =       6.83%
 GePol: Cavity surface area                          =    337.921 Ang**2
 GePol: Cavity volume                                =    369.375 Ang**3
 Leave Link  301 at Mon Apr 11 13:29:47 2022, MaxMem=  1073741824 cpu:         5.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.44D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  3.34D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   483   483   483   483   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Mon Apr 11 13:30:00 2022, MaxMem=  1073741824 cpu:        15.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Apr 11 13:30:01 2022, MaxMem=  1073741824 cpu:         2.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-46666.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984   -0.003118   -0.004608    0.000577 Ang=  -0.64 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84781548131    
 Leave Link  401 at Mon Apr 11 13:30:08 2022, MaxMem=  1073741824 cpu:        80.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      741497 IEndB=      741497 NGot=  1073741824 MDV=  1073254624
 LenX=  1073254624 LenY=  1073016968
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19492203.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2537.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.89D-15 for   1880    739.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2537.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.18D-09 for   2107   2093.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.66D-15 for    301.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.54D-15 for   1694   1099.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   1358.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.52D-16 for   2545   1225.
 E= -2902.30122449346    
 DIIS: error= 6.27D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.30122449346     IErMin= 1 ErrMin= 6.27D-03
 ErrMax= 6.27D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-01 BMatP= 1.36D-01
 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.27D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.489 Goal=   None    Shift=    0.000
 Gap=     0.489 Goal=   None    Shift=    0.000
 GapD=    0.489 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.10D-03 MaxDP=1.45D+00              OVMax= 2.02D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.69D-03    CP:  1.03D+00
 E= -2902.31757438944     Delta-E=       -0.016349895973 Rises=F Damp=F
 DIIS: error= 4.64D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.31757438944     IErMin= 2 ErrMin= 4.64D-04
 ErrMax= 4.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.36D-01
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.64D-03
 Coeff-Com: -0.271D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.270D-01 0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.24D-03 MaxDP=2.42D-01 DE=-1.63D-02 OVMax= 5.24D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.10D-04    CP:  1.02D+00  1.05D+00
 E= -2902.31804430332     Delta-E=       -0.000469913883 Rises=F Damp=F
 DIIS: error= 4.29D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.31804430332     IErMin= 3 ErrMin= 4.29D-04
 ErrMax= 4.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 1.66D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03
 Coeff-Com: -0.216D-01 0.489D+00 0.533D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.215D-01 0.487D+00 0.535D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.67D-04 MaxDP=1.82D-01 DE=-4.70D-04 OVMax= 3.27D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.63D-04    CP:  1.02D+00  1.07D+00  4.27D-01
 E= -2902.31824585962     Delta-E=       -0.000201556300 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31824585962     IErMin= 4 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.32D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
 Coeff-Com: -0.170D-02-0.631D-01 0.212D+00 0.852D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.170D-02-0.630D-01 0.212D+00 0.853D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.83D-04 MaxDP=6.47D-02 DE=-2.02D-04 OVMax= 1.49D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.08D-05    CP:  1.02D+00  1.06D+00  6.40D-01  8.27D-01
 E= -2902.31827527304     Delta-E=       -0.000029413422 Rises=F Damp=F
 DIIS: error= 7.07D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31827527304     IErMin= 5 ErrMin= 7.07D-05
 ErrMax= 7.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-05 BMatP= 1.42D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.481D-03-0.680D-01 0.813D-01 0.475D+00 0.511D+00
 Coeff:      0.481D-03-0.680D-01 0.813D-01 0.475D+00 0.511D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.38D-05 MaxDP=9.19D-03 DE=-2.94D-05 OVMax= 7.66D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.57D-05    CP:  1.02D+00  1.07D+00  6.03D-01  9.69D-01  7.82D-01
 E= -2902.31828256589     Delta-E=       -0.000007292847 Rises=F Damp=F
 DIIS: error= 7.57D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31828256589     IErMin= 5 ErrMin= 7.07D-05
 ErrMax= 7.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 2.96D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.368D-03-0.141D-01-0.217D-02 0.396D-01 0.155D+00 0.821D+00
 Coeff:      0.368D-03-0.141D-01-0.217D-02 0.396D-01 0.155D+00 0.821D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.58D-05 MaxDP=8.48D-03 DE=-7.29D-06 OVMax= 1.07D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  1.02D+00  1.07D+00  6.26D-01  9.72D-01  8.76D-01
                    CP:  1.08D+00
 E= -2902.31828737165     Delta-E=       -0.000004805763 Rises=F Damp=F
 DIIS: error= 6.75D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31828737165     IErMin= 7 ErrMin= 6.75D-05
 ErrMax= 6.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 4.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.897D-04 0.296D-01-0.431D-01-0.230D+00-0.201D+00 0.334D+00
 Coeff-Com:  0.111D+01
 Coeff:     -0.897D-04 0.296D-01-0.431D-01-0.230D+00-0.201D+00 0.334D+00
 Coeff:      0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.50D-05 MaxDP=3.14D-03 DE=-4.81D-06 OVMax= 1.74D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.22D-05    CP:  1.02D+00  1.07D+00  6.29D-01  9.86D-01  9.16D-01
                    CP:  1.57D+00  1.76D+00
 E= -2902.31829385617     Delta-E=       -0.000006484521 Rises=F Damp=F
 DIIS: error= 5.56D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31829385617     IErMin= 8 ErrMin= 5.56D-05
 ErrMax= 5.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 2.91D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.310D-03 0.166D-01-0.543D-02-0.670D-01-0.151D+00-0.561D+00
 Coeff-Com:  0.205D+00 0.156D+01
 Coeff:     -0.310D-03 0.166D-01-0.543D-02-0.670D-01-0.151D+00-0.561D+00
 Coeff:      0.205D+00 0.156D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.78D-05 MaxDP=1.31D-02 DE=-6.48D-06 OVMax= 2.64D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.45D-05    CP:  1.02D+00  1.07D+00  6.50D-01  9.41D-01  9.29D-01
                    CP:  1.88D+00  2.93D+00  2.56D+00
 E= -2902.31830118662     Delta-E=       -0.000007330453 Rises=F Damp=F
 DIIS: error= 3.75D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31830118662     IErMin= 9 ErrMin= 3.75D-05
 ErrMax= 3.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-07 BMatP= 1.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.614D-04-0.216D-01 0.393D-01 0.198D+00 0.128D+00-0.604D+00
 Coeff-Com: -0.103D+01 0.709D+00 0.158D+01
 Coeff:     -0.614D-04-0.216D-01 0.393D-01 0.198D+00 0.128D+00-0.604D+00
 Coeff:     -0.103D+01 0.709D+00 0.158D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.36D-05 MaxDP=1.67D-02 DE=-7.33D-06 OVMax= 3.70D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.65D-05    CP:  1.02D+00  1.07D+00  6.71D-01  8.88D-01  8.10D-01
                    CP:  2.22D+00  3.00D+00  3.00D+00  2.14D+00
 E= -2902.31830662708     Delta-E=       -0.000005440456 Rises=F Damp=F
 DIIS: error= 1.33D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31830662708     IErMin=10 ErrMin= 1.33D-05
 ErrMax= 1.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 9.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.784D-04-0.137D-01 0.158D-01 0.943D-01 0.936D-01-0.465D-01
 Coeff-Com: -0.452D+00-0.240D+00 0.613D+00 0.935D+00
 Coeff:      0.784D-04-0.137D-01 0.158D-01 0.943D-01 0.936D-01-0.465D-01
 Coeff:     -0.452D+00-0.240D+00 0.613D+00 0.935D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.44D-05 MaxDP=8.59D-03 DE=-5.44D-06 OVMax= 1.33D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.89D-06    CP:  1.02D+00  1.07D+00  6.80D-01  8.55D-01  7.36D-01
                    CP:  2.31D+00  3.00D+00  3.00D+00  2.72D+00  1.47D+00
 E= -2902.31830720681     Delta-E=       -0.000000579728 Rises=F Damp=F
 DIIS: error= 4.31D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31830720681     IErMin=11 ErrMin= 4.31D-06
 ErrMax= 4.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 1.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.309D-04-0.212D-02 0.106D-02 0.885D-02 0.180D-01 0.403D-01
 Coeff-Com: -0.274D-01-0.151D+00 0.350D-01 0.279D+00 0.799D+00
 Coeff:      0.309D-04-0.212D-02 0.106D-02 0.885D-02 0.180D-01 0.403D-01
 Coeff:     -0.274D-01-0.151D+00 0.350D-01 0.279D+00 0.799D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.59D-06 MaxDP=2.29D-03 DE=-5.80D-07 OVMax= 1.71D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.32D-06    CP:  1.02D+00  1.07D+00  6.81D-01  8.48D-01  7.24D-01
                    CP:  2.30D+00  3.00D+00  3.00D+00  2.86D+00  1.55D+00
                    CP:  1.30D+00
 E= -2902.31830724155     Delta-E=       -0.000000034746 Rises=F Damp=F
 DIIS: error= 2.86D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31830724155     IErMin=12 ErrMin= 2.86D-06
 ErrMax= 2.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 3.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.829D-05 0.281D-02-0.367D-02-0.219D-01-0.157D-01 0.247D-01
 Coeff-Com:  0.115D+00-0.242D-02-0.148D+00-0.136D+00 0.346D+00 0.840D+00
 Coeff:     -0.829D-05 0.281D-02-0.367D-02-0.219D-01-0.157D-01 0.247D-01
 Coeff:      0.115D+00-0.242D-02-0.148D+00-0.136D+00 0.346D+00 0.840D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.46D-06 MaxDP=1.55D-03 DE=-3.47D-08 OVMax= 9.58D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.93D-07    CP:  1.02D+00  1.07D+00  6.83D-01  8.42D-01  7.17D-01
                    CP:  2.29D+00  3.00D+00  3.00D+00  2.93D+00  1.59D+00
                    CP:  1.49D+00  1.44D+00
 E= -2902.31830726424     Delta-E=       -0.000000022686 Rises=F Damp=F
 DIIS: error= 2.54D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31830726424     IErMin=13 ErrMin= 2.54D-06
 ErrMax= 2.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-09 BMatP= 1.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-04 0.100D-02-0.545D-03-0.466D-02-0.675D-02-0.172D-01
 Coeff-Com:  0.178D-01 0.617D-01-0.227D-01-0.122D+00-0.316D+00 0.778D-01
 Coeff-Com:  0.133D+01
 Coeff:     -0.126D-04 0.100D-02-0.545D-03-0.466D-02-0.675D-02-0.172D-01
 Coeff:      0.178D-01 0.617D-01-0.227D-01-0.122D+00-0.316D+00 0.778D-01
 Coeff:      0.133D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.86D-06 MaxDP=8.24D-04 DE=-2.27D-08 OVMax= 1.17D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.00D-07    CP:  1.02D+00  1.07D+00  6.84D-01  8.40D-01  7.15D-01
                    CP:  2.28D+00  3.00D+00  3.00D+00  2.96D+00  1.61D+00
                    CP:  1.58D+00  1.92D+00  1.43D+00
 E= -2902.31830728916     Delta-E=       -0.000000024923 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31830728916     IErMin=14 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-09 BMatP= 9.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.480D-05-0.243D-02 0.325D-02 0.197D-01 0.125D-01-0.250D-01
 Coeff-Com: -0.107D+00 0.169D-01 0.136D+00 0.104D+00-0.406D+00-0.818D+00
 Coeff-Com:  0.290D+00 0.178D+01
 Coeff:      0.480D-05-0.243D-02 0.325D-02 0.197D-01 0.125D-01-0.250D-01
 Coeff:     -0.107D+00 0.169D-01 0.136D+00 0.104D+00-0.406D+00-0.818D+00
 Coeff:      0.290D+00 0.178D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.60D-06 MaxDP=5.90D-04 DE=-2.49D-08 OVMax= 1.97D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.96D-07    CP:  1.02D+00  1.07D+00  6.85D-01  8.39D-01  7.15D-01
                    CP:  2.27D+00  3.00D+00  3.00D+00  2.99D+00  1.62D+00
                    CP:  1.62D+00  2.21D+00  2.00D+00  2.57D+00
 E= -2902.31830731828     Delta-E=       -0.000000029116 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.31830731828     IErMin=15 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 5.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.728D-05-0.972D-03 0.823D-03 0.621D-02 0.413D-02 0.829D-02
 Coeff-Com: -0.313D-01-0.295D-01 0.376D-01 0.849D-01 0.842D-01-0.254D+00
 Coeff-Com: -0.707D+00 0.430D+00 0.137D+01
 Coeff:      0.728D-05-0.972D-03 0.823D-03 0.621D-02 0.413D-02 0.829D-02
 Coeff:     -0.313D-01-0.295D-01 0.376D-01 0.849D-01 0.842D-01-0.254D+00
 Coeff:     -0.707D+00 0.430D+00 0.137D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=4.06D-04 DE=-2.91D-08 OVMax= 1.58D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.61D-07    CP:  1.02D+00  1.07D+00  6.85D-01  8.40D-01  7.20D-01
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.57D+00  2.25D+00  2.26D+00  3.00D+00  1.83D+00
 E= -2902.31830732950     Delta-E=       -0.000000011226 Rises=F Damp=F
 DIIS: error= 3.80D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31830732950     IErMin=16 ErrMin= 3.80D-07
 ErrMax= 3.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-10 BMatP= 2.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-07 0.535D-03-0.872D-03-0.451D-02-0.385D-02 0.123D-01
 Coeff-Com:  0.243D-01-0.117D-01-0.348D-01-0.114D-01 0.149D+00 0.186D+00
 Coeff-Com: -0.286D+00-0.422D+00 0.394D+00 0.101D+01
 Coeff:      0.286D-07 0.535D-03-0.872D-03-0.451D-02-0.385D-02 0.123D-01
 Coeff:      0.243D-01-0.117D-01-0.348D-01-0.114D-01 0.149D+00 0.186D+00
 Coeff:     -0.286D+00-0.422D+00 0.394D+00 0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.83D-07 MaxDP=2.17D-04 DE=-1.12D-08 OVMax= 5.43D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.05D-07    CP:  1.02D+00  1.07D+00  6.85D-01  8.42D-01  7.22D-01
                    CP:  2.27D+00  3.00D+00  3.00D+00  2.99D+00  1.60D+00
                    CP:  1.52D+00  2.20D+00  2.28D+00  3.00D+00  2.17D+00
                    CP:  1.50D+00
 E= -2902.31830733080     Delta-E=       -0.000000001291 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.31830733080     IErMin=17 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 5.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-05 0.402D-03-0.503D-03-0.290D-02-0.243D-02 0.286D-02
 Coeff-Com:  0.151D-01 0.279D-02-0.213D-01-0.225D-01 0.356D-01 0.128D+00
 Coeff-Com:  0.563D-01-0.251D+00-0.182D+00 0.363D+00 0.878D+00
 Coeff:     -0.143D-05 0.402D-03-0.503D-03-0.290D-02-0.243D-02 0.286D-02
 Coeff:      0.151D-01 0.279D-02-0.213D-01-0.225D-01 0.356D-01 0.128D+00
 Coeff:      0.563D-01-0.251D+00-0.182D+00 0.363D+00 0.878D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.23D-07 MaxDP=1.16D-04 DE=-1.29D-09 OVMax= 1.55D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.76D-08    CP:  1.02D+00  1.07D+00  6.85D-01  8.43D-01  7.23D-01
                    CP:  2.28D+00  3.00D+00  3.00D+00  2.98D+00  1.60D+00
                    CP:  1.51D+00  2.18D+00  2.25D+00  3.00D+00  2.27D+00
                    CP:  1.65D+00  1.45D+00
 E= -2902.31830733088     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 5.97D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.31830733088     IErMin=18 ErrMin= 5.97D-08
 ErrMax= 5.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.465D-07-0.814D-04 0.129D-03 0.703D-03 0.556D-03-0.201D-02
 Coeff-Com: -0.377D-02 0.212D-02 0.532D-02 0.135D-02-0.231D-01-0.237D-01
 Coeff-Com:  0.523D-01 0.580D-01-0.870D-01-0.151D+00 0.774D-01 0.109D+01
 Coeff:     -0.465D-07-0.814D-04 0.129D-03 0.703D-03 0.556D-03-0.201D-02
 Coeff:     -0.377D-02 0.212D-02 0.532D-02 0.135D-02-0.231D-01-0.237D-01
 Coeff:      0.523D-01 0.580D-01-0.870D-01-0.151D+00 0.774D-01 0.109D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.88D-05 DE=-8.37D-11 OVMax= 4.15D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.88D-08    CP:  1.02D+00  1.07D+00  6.85D-01  8.43D-01  7.23D-01
                    CP:  2.28D+00  3.00D+00  3.00D+00  2.98D+00  1.60D+00
                    CP:  1.51D+00  2.20D+00  2.25D+00  3.00D+00  2.28D+00
                    CP:  1.66D+00  1.68D+00  1.52D+00
 E= -2902.31830733107     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 4.92D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.31830733107     IErMin=19 ErrMin= 4.92D-08
 ErrMax= 4.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-12 BMatP= 1.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-06-0.643D-04 0.817D-04 0.488D-03 0.330D-03-0.557D-03
 Coeff-Com: -0.258D-02 0.316D-04 0.352D-02 0.293D-02-0.818D-02-0.207D-01
 Coeff-Com: -0.222D-02 0.429D-01 0.183D-01-0.703D-01-0.121D+00 0.108D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.189D-06-0.643D-04 0.817D-04 0.488D-03 0.330D-03-0.557D-03
 Coeff:     -0.258D-02 0.316D-04 0.352D-02 0.293D-02-0.818D-02-0.207D-01
 Coeff:     -0.222D-02 0.429D-01 0.183D-01-0.703D-01-0.121D+00 0.108D+00
 Coeff:      0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=3.71D-05 DE=-1.96D-10 OVMax= 1.60D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.21D-08    CP:  1.02D+00  1.07D+00  6.85D-01  8.43D-01  7.22D-01
                    CP:  2.28D+00  3.00D+00  3.00D+00  2.98D+00  1.60D+00
                    CP:  1.52D+00  2.22D+00  2.25D+00  3.00D+00  2.27D+00
                    CP:  1.65D+00  1.82D+00  1.79D+00  1.33D+00
 E= -2902.31830733089     Delta-E=        0.000000000186 Rises=F Damp=F
 DIIS: error= 4.08D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.31830733107     IErMin=20 ErrMin= 4.08D-08
 ErrMax= 4.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 5.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-07 0.247D-04-0.366D-04-0.214D-03-0.172D-03 0.609D-03
 Coeff-Com:  0.117D-02-0.665D-03-0.155D-02-0.580D-03 0.669D-02 0.633D-02
 Coeff-Com: -0.166D-01-0.161D-01 0.300D-01 0.451D-01-0.318D-01-0.365D+00
 Coeff-Com:  0.672D-01 0.128D+01
 Coeff:      0.106D-07 0.247D-04-0.366D-04-0.214D-03-0.172D-03 0.609D-03
 Coeff:      0.117D-02-0.665D-03-0.155D-02-0.580D-03 0.669D-02 0.633D-02
 Coeff:     -0.166D-01-0.161D-01 0.300D-01 0.451D-01-0.318D-01-0.365D+00
 Coeff:      0.672D-01 0.128D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.45D-08 MaxDP=2.40D-05 DE= 1.86D-10 OVMax= 1.80D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.31830733084     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 3.20D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.31830733107     IErMin=20 ErrMin= 3.20D-08
 ErrMax= 3.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 2.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-04-0.410D-04-0.270D-03-0.134D-03 0.243D-03 0.150D-02
 Coeff-Com: -0.206D-03-0.185D-02-0.149D-02 0.498D-02 0.119D-01 0.104D-02
 Coeff-Com: -0.252D-01-0.109D-01 0.426D-01 0.732D-01-0.789D-01-0.635D+00
 Coeff-Com:  0.476D-01 0.157D+01
 Coeff:      0.338D-04-0.410D-04-0.270D-03-0.134D-03 0.243D-03 0.150D-02
 Coeff:     -0.206D-03-0.185D-02-0.149D-02 0.498D-02 0.119D-01 0.104D-02
 Coeff:     -0.252D-01-0.109D-01 0.426D-01 0.732D-01-0.789D-01-0.635D+00
 Coeff:      0.476D-01 0.157D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=3.84D-05 DE= 5.28D-11 OVMax= 2.29D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.34D-08    CP:  1.00D+00
 E= -2902.31830733091     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 2.26D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2902.31830733107     IErMin=20 ErrMin= 2.26D-08
 ErrMax= 2.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-13 BMatP= 1.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-05 0.123D-04 0.165D-04-0.225D-03-0.120D-03 0.361D-03
 Coeff-Com:  0.181D-03-0.235D-03-0.233D-02 0.151D-03 0.960D-02 0.260D-02
 Coeff-Com: -0.206D-01-0.167D-01 0.337D-01 0.197D+00-0.124D+00-0.760D+00
 Coeff-Com:  0.152D+00 0.153D+01
 Coeff:      0.198D-05 0.123D-04 0.165D-04-0.225D-03-0.120D-03 0.361D-03
 Coeff:      0.181D-03-0.235D-03-0.233D-02 0.151D-03 0.960D-02 0.260D-02
 Coeff:     -0.206D-01-0.167D-01 0.337D-01 0.197D+00-0.124D+00-0.760D+00
 Coeff:      0.152D+00 0.153D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.53D-08 MaxDP=1.22D-05 DE=-7.19D-11 OVMax= 2.25D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.43D-08    CP:  1.00D+00  1.19D+00
 E= -2902.31830733082     Delta-E=        0.000000000091 Rises=F Damp=F
 DIIS: error= 1.19D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2902.31830733107     IErMin=20 ErrMin= 1.19D-08
 ErrMax= 1.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-13 BMatP= 8.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-04-0.369D-04-0.398D-04-0.177D-03 0.254D-03 0.166D-03
 Coeff-Com: -0.822D-04-0.173D-02-0.208D-02 0.251D-02 0.665D-02-0.290D-02
 Coeff-Com: -0.173D-01-0.152D-01 0.805D-01 0.229D+00-0.243D+00-0.678D+00
 Coeff-Com:  0.501D+00 0.114D+01
 Coeff:      0.157D-04-0.369D-04-0.398D-04-0.177D-03 0.254D-03 0.166D-03
 Coeff:     -0.822D-04-0.173D-02-0.208D-02 0.251D-02 0.665D-02-0.290D-02
 Coeff:     -0.173D-01-0.152D-01 0.805D-01 0.229D+00-0.243D+00-0.678D+00
 Coeff:      0.501D+00 0.114D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=3.03D-05 DE= 9.09D-11 OVMax= 1.40D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.48D-09    CP:  1.00D+00  9.30D-01  2.06D+00
 E= -2902.31830733082     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 4.44D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2902.31830733107     IErMin=20 ErrMin= 4.44D-09
 ErrMax= 4.44D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-14 BMatP= 3.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-04 0.558D-04 0.650D-05-0.590D-04-0.857D-05 0.261D-04
 Coeff-Com:  0.301D-03-0.680D-03-0.266D-02 0.103D-02 0.642D-02 0.117D-02
 Coeff-Com: -0.153D-01-0.476D-01 0.109D+00 0.205D+00-0.245D+00-0.422D+00
 Coeff-Com:  0.317D+00 0.109D+01
 Coeff:     -0.135D-04 0.558D-04 0.650D-05-0.590D-04-0.857D-05 0.261D-04
 Coeff:      0.301D-03-0.680D-03-0.266D-02 0.103D-02 0.642D-02 0.117D-02
 Coeff:     -0.153D-01-0.476D-01 0.109D+00 0.205D+00-0.245D+00-0.422D+00
 Coeff:      0.317D+00 0.109D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.92D-08 MaxDP=1.18D-05 DE= 1.82D-12 OVMax= 6.54D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.18D-09    CP:  1.00D+00  8.36D-01  2.50D+00  1.27D+00
 E= -2902.31830733069     Delta-E=        0.000000000124 Rises=F Damp=F
 DIIS: error= 1.69D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2902.31830733107     IErMin=20 ErrMin= 1.69D-09
 ErrMax= 1.69D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-14 BMatP= 8.82D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.965D-07 0.997D-05-0.289D-04 0.164D-04 0.352D-04 0.112D-03
 Coeff-Com: -0.225D-03-0.979D-03 0.281D-07 0.223D-02 0.207D-02-0.225D-02
 Coeff-Com: -0.208D-01 0.589D-02 0.762D-01 0.165D-01-0.150D+00-0.110D+00
 Coeff-Com:  0.204D+00 0.977D+00
 Coeff:      0.965D-07 0.997D-05-0.289D-04 0.164D-04 0.352D-04 0.112D-03
 Coeff:     -0.225D-03-0.979D-03 0.281D-07 0.223D-02 0.207D-02-0.225D-02
 Coeff:     -0.208D-01 0.589D-02 0.762D-01 0.165D-01-0.150D+00-0.110D+00
 Coeff:      0.204D+00 0.977D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.09D-09 MaxDP=2.11D-06 DE= 1.24D-10 OVMax= 1.77D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.40D-09    CP:  1.00D+00  8.95D-01  2.52D+00  1.15D+00  1.20D+00
 E= -2902.31830733082     Delta-E=       -0.000000000127 Rises=F Damp=F
 DIIS: error= 1.09D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2902.31830733107     IErMin=20 ErrMin= 1.09D-09
 ErrMax= 1.09D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-15 BMatP= 2.02D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-04-0.209D-04-0.351D-04-0.605D-07 0.223D-03 0.474D-03
 Coeff-Com:  0.238D-04-0.105D-02-0.633D-03 0.172D-02 0.366D-02-0.264D-02
 Coeff-Com: -0.404D-01-0.141D-01 0.105D+00 0.587D-01-0.156D+00-0.299D+00
 Coeff-Com:  0.252D+00 0.109D+01
 Coeff:      0.286D-04-0.209D-04-0.351D-04-0.605D-07 0.223D-03 0.474D-03
 Coeff:      0.238D-04-0.105D-02-0.633D-03 0.172D-02 0.366D-02-0.264D-02
 Coeff:     -0.404D-01-0.141D-01 0.105D+00 0.587D-01-0.156D+00-0.299D+00
 Coeff:      0.252D+00 0.109D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.29D-09 MaxDP=1.90D-06 DE=-1.27D-10 OVMax= 7.95D-08

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.85D-09    CP:  1.00D+00  9.35D-01  2.51D+00  1.11D+00  1.36D+00
                    CP:  1.49D+00
 E= -2902.31830733078     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 6.26D-10 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2902.31830733107     IErMin=20 ErrMin= 6.26D-10
 ErrMax= 6.26D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-15 BMatP= 8.74D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.38D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.44D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.50D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.51D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.54D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.341D-03 0.480D-04-0.938D-03-0.577D-03 0.194D-02 0.796D-02
 Coeff-Com: -0.181D-01-0.329D-01 0.410D-01 0.681D-01-0.462D-01-0.178D+00
 Coeff-Com: -0.696D-01 0.410D+00 0.817D+00
 Coeff:      0.341D-03 0.480D-04-0.938D-03-0.577D-03 0.194D-02 0.796D-02
 Coeff:     -0.181D-01-0.329D-01 0.410D-01 0.681D-01-0.462D-01-0.178D+00
 Coeff:     -0.696D-01 0.410D+00 0.817D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.28D-09 MaxDP=2.94D-07 DE= 3.91D-11 OVMax= 3.80D-08

 Error on total polarization charges =  0.01541
 SCF Done:  E(UBHandHLYP) =  -2902.31830733     A.U. after   27 cycles
            NFock= 27  Conv=0.13D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892822687688D+03 PE=-1.119211857048D+04 EE= 3.231970086840D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 Leave Link  502 at Mon Apr 11 13:37:24 2022, MaxMem=  1073741824 cpu:      6886.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.10008686D+03


 **** Warning!!: The largest beta MO coefficient is  0.98740732D+02

 Leave Link  801 at Mon Apr 11 13:37:25 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Mon Apr 11 13:37:26 2022, MaxMem=  1073741824 cpu:        16.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Apr 11 13:37:28 2022, MaxMem=  1073741824 cpu:         3.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     249
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Apr 11 13:46:12 2022, MaxMem=  1073741824 cpu:      8296.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.50D+02 3.22D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.20D+01 6.70D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 2.95D-01 1.71D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.76D-03 5.15D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 4.99D-05 6.66D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 4.42D-07 6.13D-05.
    106 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.59D-09 3.79D-06.
     39 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 4.16D-11 4.88D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 3.34D-13 2.86D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 6.25D-15 4.09D-09.
      2 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 6.11D-16 1.87D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   801 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.13 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Apr 11 14:30:13 2022, MaxMem=  1073741824 cpu:     42133.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     249
 Leave Link  701 at Mon Apr 11 14:30:33 2022, MaxMem=  1073741824 cpu:       296.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Apr 11 14:30:33 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Apr 11 14:37:09 2022, MaxMem=  1073741824 cpu:      6270.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.46532855D+00-5.48550699D+00-2.93992226D+00
 Polarizability= 2.23780196D+02-1.96917274D+00 2.04791732D+02
                 9.95302747D-01 4.69213333D+00 1.86824818D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000154410    0.000051117    0.000050137
      2        6          -0.000291275    0.000105123   -0.000160882
      3        6          -0.000035810   -0.000102755   -0.000077889
      4        1           0.000177779    0.000073042   -0.000078100
      5        1          -0.000099447    0.000023077    0.000171050
      6        6          -0.000042638    0.000078990    0.000091016
      7        1          -0.000118626    0.000019705    0.000183403
      8        1           0.000148265    0.000064128   -0.000026799
      9        7           0.000457961    0.000884928    0.000920021
     10        1           0.000333354    0.000059513   -0.000219900
     11        1          -0.000161347   -0.000218630   -0.000119058
     12        1          -0.000896146    0.000371573    0.000458171
     13        6           0.000043355    0.000380903   -0.000441159
     14        1           0.000083715   -0.000419444   -0.000085463
     15        8          -0.000062979   -0.000438767    0.000021250
     16        8          -0.000061160    0.000102456   -0.000053934
     17        1          -0.000047218    0.000025067    0.000058412
     18        6           0.000051573   -0.000002160    0.000128931
     19        6          -0.000032716    0.000028034    0.000018186
     20        6          -0.000011249   -0.000199035    0.000032090
     21        1          -0.000040839   -0.000066994   -0.000052620
     22        1           0.000073625   -0.000050470    0.000022911
     23        6          -0.000140072    0.000142204    0.000198871
     24        1           0.000124185    0.000111319   -0.000031725
     25        1          -0.000079088    0.000031895    0.000075854
     26        6           0.000012360   -0.000151136   -0.000140554
     27        7          -0.000056192    0.000019946    0.000004366
     28        1           0.000330424    0.000246321   -0.000051577
     29        1          -0.000023225    0.000011157    0.000032599
     30        1          -0.000091341   -0.000040676   -0.000173853
     31        8           0.000151095   -0.000057122   -0.000115393
     32        8          -0.000052080    0.000211205   -0.000008501
     33        1           0.000003109   -0.000115529    0.000005047
     34       29           0.000280484   -0.001287173   -0.000533953
     35       17           0.000090382    0.000061539    0.000112250
     36        1           0.000136193    0.000046649   -0.000213205
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001287173 RMS     0.000254758
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Apr 11 14:37:09 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001392069 RMS     0.000147590
 Search for a local minimum.
 Step number   2 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14759D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.68D-03 DEPred=-1.70D-03 R= 9.92D-01
 TightC=F SS=  1.41D+00  RLast= 3.88D-01 DXNew= 5.0454D-01 1.1626D+00
 Trust test= 9.92D-01 RLast= 3.88D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00065   0.00112   0.00151   0.00380   0.00418
     Eigenvalues ---    0.00499   0.00610   0.01112   0.01281   0.01421
     Eigenvalues ---    0.01588   0.01733   0.01902   0.02039   0.02174
     Eigenvalues ---    0.02434   0.02720   0.03092   0.03504   0.03577
     Eigenvalues ---    0.03994   0.04121   0.04138   0.04210   0.04293
     Eigenvalues ---    0.04402   0.04425   0.04529   0.04587   0.04649
     Eigenvalues ---    0.04810   0.04837   0.05118   0.05209   0.05307
     Eigenvalues ---    0.05376   0.05485   0.05818   0.05973   0.06239
     Eigenvalues ---    0.06441   0.06503   0.06599   0.06732   0.06812
     Eigenvalues ---    0.07003   0.07175   0.07426   0.07905   0.08666
     Eigenvalues ---    0.08912   0.09399   0.09622   0.10357   0.10415
     Eigenvalues ---    0.11744   0.14872   0.15711   0.16343   0.16669
     Eigenvalues ---    0.17522   0.19921   0.21759   0.22339   0.23081
     Eigenvalues ---    0.24056   0.24286   0.24654   0.24894   0.25549
     Eigenvalues ---    0.26097   0.26858   0.28397   0.30208   0.30570
     Eigenvalues ---    0.31099   0.31730   0.32452   0.33466   0.35234
     Eigenvalues ---    0.35664   0.35792   0.36006   0.36111   0.36203
     Eigenvalues ---    0.36278   0.36381   0.36649   0.36761   0.36871
     Eigenvalues ---    0.36959   0.37244   0.38024   0.40826   0.45447
     Eigenvalues ---    0.47717   0.51150   0.51288   0.55073   0.55795
     Eigenvalues ---    0.81776   0.89765
 RFO step:  Lambda=-4.60855514D-04 EMin= 6.53192234D-04
 Quintic linear search produced a step of  0.17248.
 Iteration  1 RMS(Cart)=  0.05545638 RMS(Int)=  0.00138046
 Iteration  2 RMS(Cart)=  0.00186047 RMS(Int)=  0.00042664
 Iteration  3 RMS(Cart)=  0.00000449 RMS(Int)=  0.00042664
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00042664
 ITry= 1 IFail=0 DXMaxC= 2.68D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86737  -0.00003   0.00031   0.00450   0.00522   2.87259
    R2        2.87537  -0.00002  -0.00098   0.00049   0.00002   2.87539
    R3        2.05456   0.00003  -0.00028   0.00037   0.00008   2.05465
    R4        2.04791   0.00001   0.00007  -0.00010  -0.00004   2.04788
    R5        2.83901   0.00014   0.00090   0.00404   0.00452   2.84353
    R6        2.04976  -0.00005  -0.00007  -0.00114  -0.00121   2.04855
    R7        2.04037  -0.00005  -0.00032   0.00126   0.00094   2.04130
    R8        2.90748   0.00005  -0.00089  -0.00471  -0.00550   2.90197
    R9        2.04862   0.00003  -0.00002   0.00006   0.00003   2.04866
   R10        2.04993  -0.00001  -0.00001   0.00037   0.00036   2.05029
   R11        2.80558  -0.00002  -0.00025  -0.00241  -0.00359   2.80199
   R12        2.85157   0.00009   0.00108   0.00084   0.00242   2.85399
   R13        2.05282  -0.00001   0.00024   0.00057   0.00081   2.05363
   R14        1.90568   0.00013  -0.00024  -0.00012  -0.00036   1.90533
   R15        3.91688   0.00139   0.01577  -0.00491   0.01010   3.92698
   R16        2.30484   0.00022   0.00127  -0.00069   0.00129   2.30613
   R17        2.46041   0.00006  -0.00031   0.00039   0.00007   2.46048
   R18        3.78828   0.00023   0.00004   0.00300   0.00327   3.79155
   R19        1.81499   0.00006  -0.00030   0.00076   0.00046   1.81545
   R20        2.92205  -0.00013  -0.00027  -0.00213  -0.00243   2.91962
   R21        2.80182   0.00029  -0.00007  -0.00098  -0.00103   2.80079
   R22        2.04878  -0.00006   0.00029  -0.00029  -0.00001   2.04877
   R23        2.04504   0.00001  -0.00005  -0.00002  -0.00007   2.04497
   R24        2.91820  -0.00010  -0.00017   0.00214   0.00193   2.92013
   R25        2.04837   0.00001   0.00002   0.00016   0.00018   2.04856
   R26        2.04911  -0.00001  -0.00005  -0.00017  -0.00022   2.04889
   R27        2.87920   0.00010   0.00053   0.00188   0.00242   2.88162
   R28        2.05243  -0.00001   0.00000  -0.00037  -0.00037   2.05206
   R29        2.04653  -0.00002  -0.00004   0.00000  -0.00005   2.04648
   R30        2.83851   0.00020  -0.00004  -0.00027  -0.00030   2.83821
   R31        2.78149   0.00032  -0.00037   0.00010  -0.00023   2.78126
   R32        2.05948  -0.00008   0.00003  -0.00027  -0.00025   2.05924
   R33        2.29013  -0.00008   0.00023   0.00045   0.00068   2.29081
   R34        2.47635   0.00002   0.00057  -0.00122  -0.00065   2.47570
   R35        1.91690   0.00006  -0.00045   0.00072   0.00027   1.91716
   R36        3.85991   0.00033  -0.00251  -0.00200  -0.00451   3.85539
   R37        1.82018  -0.00001   0.00002   0.00000   0.00002   1.82020
   R38        4.32750  -0.00005   0.00008  -0.00398  -0.00390   4.32360
    A1        1.79490   0.00001   0.00047   0.00584   0.00597   1.80087
    A2        1.93223  -0.00007   0.00055  -0.00180  -0.00130   1.93093
    A3        1.94988   0.00001  -0.00022  -0.00157  -0.00154   1.94834
    A4        1.93277   0.00004  -0.00061   0.00060  -0.00007   1.93270
    A5        1.96933  -0.00001   0.00008  -0.00167  -0.00134   1.96799
    A6        1.88474   0.00003  -0.00024  -0.00123  -0.00153   1.88321
    A7        1.83246   0.00001   0.00125   0.00710   0.00651   1.83896
    A8        1.93657   0.00001   0.00012   0.00498   0.00575   1.94232
    A9        1.96396   0.00000  -0.00068  -0.00663  -0.00695   1.95701
   A10        1.89680   0.00002  -0.00034  -0.00067  -0.00067   1.89613
   A11        1.92904  -0.00001  -0.00038  -0.00298  -0.00262   1.92641
   A12        1.90334  -0.00003   0.00006  -0.00143  -0.00167   1.90167
   A13        1.79275   0.00004   0.00063  -0.00291  -0.00311   1.78964
   A14        1.97599   0.00004   0.00022  -0.00043   0.00011   1.97610
   A15        1.93721  -0.00005  -0.00033   0.00068   0.00049   1.93771
   A16        1.97890  -0.00004  -0.00032   0.00435   0.00444   1.98334
   A17        1.89610   0.00000  -0.00049  -0.00083  -0.00124   1.89487
   A18        1.88164   0.00000   0.00024  -0.00086  -0.00077   1.88088
   A19        1.85324  -0.00003  -0.00089  -0.00210  -0.00420   1.84904
   A20        1.96894  -0.00006   0.00079   0.00826   0.01028   1.97922
   A21        1.95190   0.00007   0.00064   0.00826   0.00905   1.96095
   A22        1.88764   0.00009   0.00118  -0.00179  -0.00094   1.88671
   A23        1.92667  -0.00002  -0.00010  -0.00273  -0.00226   1.92441
   A24        1.87493  -0.00005  -0.00156  -0.01011  -0.01212   1.86281
   A25        1.87937   0.00000   0.00060   0.00308   0.00273   1.88210
   A26        1.89238   0.00003  -0.00024  -0.00051  -0.00077   1.89161
   A27        2.05527   0.00005  -0.00026  -0.00724  -0.00658   2.04869
   A28        1.88871  -0.00016  -0.00080  -0.00610  -0.00633   1.88238
   A29        1.92782  -0.00020  -0.00604  -0.00455  -0.01131   1.91651
   A30        1.81387   0.00026   0.00703   0.01533   0.02246   1.83633
   A31        2.12081   0.00020   0.00633  -0.00712  -0.00126   2.11955
   A32        2.09116  -0.00022  -0.00201   0.00278   0.00095   2.09211
   A33        2.07120   0.00001  -0.00432   0.00427   0.00014   2.07134
   A34        2.01836  -0.00001  -0.00454   0.00150  -0.00394   2.01442
   A35        1.98871   0.00002   0.00052   0.00158   0.00210   1.99082
   A36        1.83666   0.00013   0.00025  -0.00231  -0.00230   1.83437
   A37        1.94229  -0.00019   0.00014  -0.00251  -0.00232   1.93998
   A38        1.98818  -0.00006   0.00023   0.00120   0.00150   1.98968
   A39        1.89615   0.00010  -0.00116  -0.00030  -0.00140   1.89475
   A40        1.90622  -0.00007   0.00032   0.00196   0.00236   1.90858
   A41        1.89190   0.00009   0.00015   0.00187   0.00198   1.89387
   A42        1.84101   0.00002   0.00008   0.00023   0.00001   1.84102
   A43        1.94289   0.00000  -0.00007  -0.00245  -0.00243   1.94046
   A44        1.92364  -0.00002   0.00005   0.00159   0.00173   1.92537
   A45        1.93727   0.00000  -0.00002  -0.00257  -0.00251   1.93476
   A46        1.94110   0.00000   0.00007   0.00331   0.00346   1.94456
   A47        1.87883   0.00000  -0.00010  -0.00007  -0.00022   1.87860
   A48        1.78382   0.00007   0.00034   0.00380   0.00389   1.78771
   A49        1.94007   0.00002  -0.00012   0.00002  -0.00005   1.94002
   A50        1.97394  -0.00007  -0.00013  -0.00095  -0.00099   1.97296
   A51        1.91878   0.00001   0.00060   0.00121   0.00188   1.92065
   A52        1.95843  -0.00002  -0.00065  -0.00288  -0.00344   1.95499
   A53        1.88791   0.00000  -0.00002  -0.00098  -0.00104   1.88687
   A54        2.11233  -0.00020  -0.00133  -0.00135  -0.00263   2.10970
   A55        1.82038   0.00001   0.00038   0.00227   0.00253   1.82291
   A56        1.89634   0.00001   0.00012   0.00174   0.00186   1.89820
   A57        1.90338   0.00016  -0.00020  -0.00078  -0.00092   1.90246
   A58        1.84215   0.00004   0.00060  -0.00140  -0.00082   1.84133
   A59        1.87964   0.00001   0.00063  -0.00041   0.00023   1.87986
   A60        2.11630   0.00021   0.00091  -0.00080   0.00012   2.11642
   A61        1.99991  -0.00010  -0.00062   0.00088   0.00025   2.00016
   A62        2.16588  -0.00012  -0.00030  -0.00010  -0.00041   2.16547
   A63        1.80039  -0.00021   0.00034  -0.00265  -0.00243   1.79796
   A64        1.84698   0.00006   0.00108  -0.00033   0.00076   1.84774
   A65        2.22253   0.00008  -0.00513   0.01060   0.00554   2.22807
   A66        1.86207  -0.00001   0.00009   0.00151   0.00160   1.86367
   A67        2.02030   0.00021   0.00248  -0.00883  -0.00631   2.01400
   A68        1.67240  -0.00014   0.00198  -0.00002   0.00193   1.67434
   A69        1.92485  -0.00007   0.00067  -0.00085  -0.00018   1.92467
   A70        1.40548  -0.00009   0.00263  -0.00570  -0.00293   1.40255
   A71        1.73143   0.00033  -0.00344   0.00432   0.00031   1.73175
   A72        2.81624  -0.00014  -0.00114  -0.04119  -0.04288   2.77336
   A73        1.57317   0.00003  -0.00080   0.01116   0.01430   1.58746
   A74        1.57010  -0.00020   0.00108   0.00509   0.00513   1.57522
   A75        3.13691   0.00025  -0.00081  -0.00138  -0.00261   3.13430
   A76        3.13137   0.00025  -0.00176   0.05585   0.05416   3.18553
    D1        0.62244  -0.00010  -0.00689  -0.04820  -0.05541   0.56703
    D2       -1.42365  -0.00013  -0.00725  -0.05392  -0.06127  -1.48491
    D3        2.72150  -0.00010  -0.00693  -0.05097  -0.05831   2.66319
    D4       -1.44269  -0.00012  -0.00669  -0.05130  -0.05803  -1.50073
    D5        2.79440  -0.00015  -0.00706  -0.05702  -0.06389   2.73051
    D6        0.65637  -0.00012  -0.00674  -0.05406  -0.06094   0.59543
    D7        2.73919  -0.00011  -0.00662  -0.04745  -0.05418   2.68501
    D8        0.69310  -0.00014  -0.00699  -0.05317  -0.06004   0.63307
    D9       -1.44493  -0.00011  -0.00667  -0.05022  -0.05708  -1.50202
   D10       -0.67962   0.00000   0.00010   0.00090   0.00140  -0.67821
   D11       -2.82024   0.00000  -0.00004  -0.00226  -0.00203  -2.82227
   D12        1.34403   0.00001  -0.00027  -0.00133  -0.00148   1.34255
   D13        1.38514  -0.00005   0.00072   0.00231   0.00317   1.38831
   D14       -0.75549  -0.00006   0.00058  -0.00085  -0.00026  -0.75575
   D15       -2.87440  -0.00005   0.00036   0.00008   0.00029  -2.87411
   D16       -2.78305   0.00000   0.00003   0.00000   0.00022  -2.78283
   D17        1.35950  -0.00001  -0.00011  -0.00316  -0.00321   1.35630
   D18       -0.75941   0.00000  -0.00034  -0.00223  -0.00266  -0.76206
   D19       -0.31805   0.00014   0.01084   0.07853   0.08950  -0.22855
   D20       -2.35786   0.00031   0.01158   0.08433   0.09590  -2.26195
   D21        1.87427  -0.00009   0.00283   0.06945   0.07149   1.94576
   D22        1.75499   0.00016   0.01147   0.08778   0.09937   1.85436
   D23       -0.28481   0.00033   0.01222   0.09358   0.10577  -0.17904
   D24       -2.33588  -0.00007   0.00346   0.07870   0.08136  -2.25451
   D25       -2.44011   0.00013   0.01111   0.08381   0.09534  -2.34477
   D26        1.80327   0.00030   0.01185   0.08961   0.10174   1.90501
   D27       -0.24779  -0.00010   0.00310   0.07472   0.07733  -0.17046
   D28        0.49278   0.00007   0.00648   0.04706   0.05325   0.54603
   D29       -1.57186   0.00002   0.00517   0.04598   0.05135  -1.52051
   D30        2.59540   0.00007   0.00616   0.04712   0.05298   2.64838
   D31        2.63145   0.00013   0.00699   0.04699   0.05375   2.68520
   D32        0.56681   0.00008   0.00568   0.04592   0.05186   0.61866
   D33       -1.54911   0.00013   0.00667   0.04705   0.05348  -1.49563
   D34       -1.56021   0.00010   0.00675   0.04810   0.05476  -1.50545
   D35        2.65833   0.00005   0.00544   0.04702   0.05287   2.71120
   D36        0.54241   0.00010   0.00643   0.04816   0.05449   0.59690
   D37       -0.11092  -0.00013  -0.01056  -0.07768  -0.08825  -0.19917
   D38        1.93127  -0.00017  -0.01094  -0.07985  -0.09103   1.84024
   D39       -2.37703  -0.00005  -0.00614  -0.06735  -0.07372  -2.45075
   D40        2.00674  -0.00016  -0.00949  -0.07006  -0.07896   1.92778
   D41       -2.23425  -0.00021  -0.00986  -0.07223  -0.08175  -2.31600
   D42       -0.25937  -0.00009  -0.00507  -0.05973  -0.06443  -0.32380
   D43       -2.22980  -0.00018  -0.01072  -0.08482  -0.09532  -2.32512
   D44       -0.18761  -0.00023  -0.01110  -0.08699  -0.09810  -0.28571
   D45        1.78728  -0.00010  -0.00631  -0.07449  -0.08079   1.70649
   D46        2.08498   0.00018   0.00778   0.04674   0.05402   2.13900
   D47       -1.06281   0.00008   0.00590   0.03385   0.03909  -1.02372
   D48        0.04057   0.00019   0.00767   0.04566   0.05379   0.09436
   D49       -3.10723   0.00009   0.00578   0.03276   0.03885  -3.06837
   D50       -2.03912   0.00019   0.00800   0.05543   0.06354  -1.97558
   D51        1.09627   0.00009   0.00611   0.04253   0.04860   1.14487
   D52       -1.87836   0.00016   0.00763   0.05284   0.06088  -1.81748
   D53        1.27345  -0.00009   0.00940  -0.00302   0.00673   1.28018
   D54       -2.94043   0.00008  -0.00108  -0.04375  -0.04368  -2.98411
   D55        0.28997   0.00003   0.00270   0.04722   0.04953   0.33950
   D56       -2.84140  -0.00022   0.00446  -0.00864  -0.00463  -2.84603
   D57       -0.77210  -0.00005  -0.00601  -0.04938  -0.05504  -0.82714
   D58        2.31217  -0.00010   0.00294   0.04626   0.04887   2.36104
   D59       -0.81921  -0.00035   0.00471  -0.00959  -0.00528  -0.82449
   D60        1.25009  -0.00018  -0.00577  -0.05033  -0.05569   1.19440
   D61        0.21683  -0.00010  -0.00529  -0.00582  -0.01167   0.20516
   D62       -2.91862   0.00000  -0.00342   0.00694   0.00309  -2.91554
   D63       -0.01604   0.00003   0.00276  -0.00401  -0.00120  -0.01724
   D64        3.11952  -0.00006   0.00090  -0.01658  -0.01573   3.10379
   D65       -0.28560   0.00007   0.00198  -0.02518  -0.02271  -0.30831
   D66        2.57307  -0.00006  -0.00045  -0.07634  -0.07716   2.49591
   D67        0.19294   0.00007   0.00073   0.03929   0.04001   0.23295
   D68       -1.90983   0.00006   0.00075   0.04359   0.04436  -1.86547
   D69        2.28985   0.00007   0.00089   0.04421   0.04507   2.33492
   D70       -1.85768  -0.00003   0.00189   0.04226   0.04417  -1.81351
   D71        2.32274  -0.00004   0.00190   0.04657   0.04852   2.37126
   D72        0.23923  -0.00002   0.00205   0.04719   0.04923   0.28846
   D73        2.28037   0.00004   0.00141   0.04084   0.04223   2.32259
   D74        0.17760   0.00003   0.00143   0.04515   0.04658   0.22418
   D75       -1.90591   0.00005   0.00157   0.04577   0.04729  -1.85861
   D76       -0.60194   0.00000   0.00031  -0.02513  -0.02478  -0.62671
   D77        1.35085  -0.00007   0.00094  -0.02464  -0.02371   1.32714
   D78       -3.00519  -0.00016   0.00171  -0.01875  -0.01704  -3.02223
   D79        1.47971  -0.00010   0.00003  -0.02945  -0.02941   1.45031
   D80       -2.85068  -0.00018   0.00066  -0.02897  -0.02834  -2.87902
   D81       -0.92354  -0.00026   0.00143  -0.02308  -0.02168  -0.94521
   D82       -2.74300   0.00003  -0.00028  -0.02627  -0.02650  -2.76950
   D83       -0.79021  -0.00004   0.00035  -0.02579  -0.02544  -0.81565
   D84        1.13693  -0.00013   0.00112  -0.01990  -0.01877   1.11816
   D85        0.27245  -0.00004  -0.00159  -0.03758  -0.03918   0.23327
   D86       -1.77389  -0.00009  -0.00242  -0.04108  -0.04347  -1.81736
   D87        2.38158  -0.00005  -0.00221  -0.03914  -0.04137   2.34021
   D88        2.37889  -0.00003  -0.00164  -0.04180  -0.04347   2.33542
   D89        0.33256  -0.00008  -0.00247  -0.04529  -0.04776   0.28479
   D90       -1.79516  -0.00004  -0.00227  -0.04335  -0.04566  -1.84082
   D91       -1.81294  -0.00002  -0.00174  -0.04141  -0.04313  -1.85607
   D92        2.42390  -0.00008  -0.00257  -0.04490  -0.04742   2.37648
   D93        0.29619  -0.00003  -0.00236  -0.04296  -0.04532   0.25087
   D94       -2.80240  -0.00007   0.00273   0.02342   0.02616  -2.77625
   D95       -0.65342   0.00000   0.00185   0.02343   0.02531  -0.62810
   D96        1.34763   0.00002   0.00281   0.02483   0.02763   1.37527
   D97       -0.74086  -0.00001   0.00303   0.02598   0.02899  -0.71186
   D98        1.40813   0.00007   0.00216   0.02598   0.02815   1.43628
   D99       -2.87400   0.00008   0.00311   0.02739   0.03047  -2.84353
   D100       1.36094  -0.00002   0.00300   0.02367   0.02670   1.38764
   D101      -2.77326   0.00006   0.00213   0.02368   0.02585  -2.74741
   D102      -0.77221   0.00008   0.00308   0.02508   0.02817  -0.74404
   D103       2.62558  -0.00007  -0.00875  -0.00999  -0.01877   2.60682
   D104      -0.56444  -0.00005  -0.00899  -0.01055  -0.01956  -0.58400
   D105       0.51643  -0.00006  -0.00807  -0.01142  -0.01946   0.49697
   D106      -2.67359  -0.00004  -0.00831  -0.01198  -0.02026  -2.69385
   D107      -1.49874  -0.00017  -0.00901  -0.00986  -0.01887  -1.51761
   D108       1.59443  -0.00015  -0.00925  -0.01042  -0.01966   1.57476
   D109       0.79322  -0.00010  -0.00149   0.00063  -0.00092   0.79230
   D110      -1.14844  -0.00007  -0.00286   0.00154  -0.00135  -1.14978
   D111      -2.98455   0.00001  -0.00634   0.00458  -0.00179  -2.98633
   D112       3.07268  -0.00024  -0.00301   0.00000  -0.00304   3.06964
   D113       1.13102  -0.00022  -0.00438   0.00091  -0.00346   1.12756
   D114      -0.70509  -0.00014  -0.00785   0.00395  -0.00390  -0.70899
   D115      -1.21960  -0.00011  -0.00208  -0.00224  -0.00434  -1.22394
   D116       3.12193  -0.00009  -0.00344  -0.00134  -0.00476   3.11717
   D117       1.28582  -0.00001  -0.00692   0.00171  -0.00521   1.28061
   D118      -3.07257  -0.00009   0.00005  -0.00278  -0.00273  -3.07531
   D119       0.01903  -0.00006  -0.00016  -0.00338  -0.00354   0.01549
   D120       1.06930  -0.00015   0.00262  -0.01663  -0.01450   1.05480
   D121      -1.78773  -0.00005   0.00533   0.02557   0.03135  -1.75638
   D122      -1.25735  -0.00018   0.00538  -0.01306  -0.00812  -1.26547
   D123       2.16881  -0.00009   0.00808   0.02914   0.03773   2.20654
   D124       3.07636  -0.00015   0.00348  -0.01212  -0.00912   3.06724
   D125       0.21933  -0.00006   0.00618   0.03008   0.03672   0.25606
         Item               Value     Threshold  Converged?
 Maximum Force            0.001392     0.000450     NO 
 RMS     Force            0.000148     0.000300     YES
 Maximum Displacement     0.268121     0.001800     NO 
 RMS     Displacement     0.055715     0.001200     NO 
 Predicted change in Energy=-3.124240D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Apr 11 14:37:09 2022, MaxMem=  1073741824 cpu:         2.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.367352    2.479795   -0.481854
      2          6           0       -1.020043    2.169866    0.150151
      3          6           0       -3.358214    1.856334    0.490120
      4          1           0       -2.446348    2.016401   -1.462256
      5          1           0       -2.515133    3.546316   -0.604652
      6          6           0       -2.652010    0.554850    0.897131
      7          1           0       -4.340488    1.701209    0.058436
      8          1           0       -3.478667    2.474831    1.373354
      9          7           0       -1.199040    0.845178    0.841081
     10          1           0       -0.752660    2.914068    0.891653
     11          1           0       -0.230708    2.107185   -0.584612
     12          1           0       -0.864581    0.932831    1.788200
     13          6           0       -2.936299   -0.598734   -0.035249
     14          1           0       -2.932086    0.227160    1.894714
     15          8           0       -2.035840   -1.193386   -0.605180
     16          8           0       -4.162971   -0.991670   -0.225402
     17          1           0       -4.814908   -0.499029    0.279789
     18          6           0        2.198888   -0.140397    2.041873
     19          6           0        3.648252    0.373484    1.892582
     20          6           0        3.789727    0.783802    0.409519
     21          1           0        4.365610   -0.397489    2.149802
     22          1           0        3.819237    1.215210    2.554253
     23          6           0        2.341337    0.795906   -0.067244
     24          1           0        4.359108    0.046494   -0.148484
     25          1           0        4.267782    1.746845    0.279911
     26          6           0        2.009676    0.683878   -1.527792
     27          7           0        1.707762   -0.319056    0.654955
     28          1           0        1.572966    0.592838    2.537860
     29          1           0        2.117247   -1.078634    2.574883
     30          1           0        2.140277   -1.171543    0.315182
     31          8           0        0.982707    0.159089   -1.901244
     32          8           0        2.881545    1.243667   -2.329541
     33          1           0        2.579662    1.187450   -3.242489
     34         29           0       -0.184398   -0.788364    0.053423
     35         17           0        0.442131   -2.967630   -0.251490
     36          1           0        1.869575    1.719017    0.268547
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520107   0.000000
     3  C    1.521593   2.383469   0.000000
     4  H    1.087273   2.158182   2.160762   0.000000
     5  H    1.083691   2.167864   2.182968   1.755236   0.000000
     6  C    2.384962   2.414451   1.535658   2.783008   3.350068
     7  H    2.188921   3.354609   1.084102   2.449411   2.678810
     8  H    2.162601   2.762981   1.084965   3.052298   2.447241
     9  N    2.405635   1.504734   2.409905   2.869304   3.334425
    10  H    2.163873   1.084046   2.840588   3.035667   2.396869
    11  H    2.171323   1.080211   3.316515   2.384861   2.700018
    12  H    3.131224   2.058551   2.959067   3.773801   3.909011
    13  C    3.162356   3.372174   2.545856   3.019161   4.205120
    14  H    3.322855   3.236281   2.192870   3.834915   4.175820
    15  O    3.690172   3.593583   3.499879   3.347511   4.763874
    16  O    3.916769   4.473740   3.044788   3.677648   4.842779
    17  H    3.929888   4.641207   2.777397   3.869391   4.736667
    18  C    5.838249   4.390609   6.105428   6.205555   6.543542
    19  C    6.801616   5.296795   7.297692   7.148305   7.368199
    20  C    6.448299   5.012219   7.228408   6.626573   6.957822
    21  H    7.780563   6.292470   8.215335   8.079394   8.395549
    22  H    7.006497   5.487232   7.495831   7.485440   7.452314
    23  C    5.017882   3.637844   5.824092   5.133965   5.607037
    24  H    7.160821   5.790783   7.952383   7.205607   7.727357
    25  H    6.718818   5.306306   7.629679   6.941711   7.073082
    26  C    4.845377   3.768667   5.853278   4.651458   5.433197
    27  N    5.072717   3.726994   5.515760   5.214746   5.861788
    28  H    5.310875   3.861590   5.486912   5.846567   5.942304
    29  H    6.489814   5.125883   6.552935   6.834043   7.277263
    30  H    5.855447   4.602160   6.279494   5.861690   6.691572
    31  O    4.315465   3.501779   5.238594   3.924378   5.038784
    32  O    5.700253   4.714776   6.874623   5.453050   6.115683
    33  H    5.810698   5.043117   7.045435   5.396033   6.203174
    34  Cu   3.966443   3.075514   4.154304   3.909016   4.965363
    35  Cl   6.133572   5.356598   6.185729   5.886411   7.162515
    36  H    4.369604   2.926974   5.234284   4.659540   4.829820
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.206470   0.000000
     8  H    2.143941   1.752209   0.000000
     9  N    1.482752   3.348734   2.852330   0.000000
    10  H    3.028774   3.877859   2.802870   2.117101   0.000000
    11  H    3.235430   4.179548   3.810254   2.136101   1.761492
    12  H    2.032677   3.957830   3.063219   1.008256   2.177527
    13  C    1.510267   2.696342   3.424198   2.422995   4.238774
    14  H    1.086736   2.743781   2.371201   2.120268   3.602153
    15  O    2.385987   3.759052   4.410462   2.635840   4.556122
    16  O    2.436146   2.713609   3.878263   3.646407   5.304039
    17  H    2.483928   2.261663   3.438789   3.898262   5.340924
    18  C    5.032396   7.077356   6.286571   3.736198   4.400499
    19  C    6.380996   8.303428   7.448371   4.982408   5.179232
    20  C    6.464221   8.189340   7.524501   5.007775   5.040215
    21  H    7.191879   9.196439   8.389624   5.849983   6.224631
    22  H    6.712612   8.546719   7.499372   5.315542   5.152921
    23  C    5.091330   6.744046   6.226280   3.655373   3.870260
    24  H    7.106864   8.857984   8.345271   5.701767   5.952734
    25  H    7.048783   8.611240   7.857039   5.569027   5.190518
    26  C    5.256254   6.623870   6.461120   3.991671   4.296273
    27  N    4.453086   6.404579   5.934724   3.136811   4.069741
    28  H    4.532533   6.507302   5.515159   3.259870   3.675139
    29  H    5.313091   7.467421   6.736843   4.207717   5.197240
    30  H    5.126900   7.093584   6.781468   3.936340   5.039208
    31  O    4.604204   5.878340   5.999127   3.570867   4.289718
    32  O    6.442524   7.620337   7.461870   5.182935   5.135541
    33  H    6.701270   7.684304   7.724423   5.574162   5.583611
    34  Cu   2.933457   4.844696   4.821086   2.078067   3.838431
    35  Cl   4.827101   6.690856   6.901678   4.292396   6.109720
    36  H    4.711171   6.213642   5.513216   3.241572   2.948309
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.722340   0.000000
    13  C    3.865749   3.156370   0.000000
    14  H    4.120557   2.187212   2.099256   0.000000
    15  O    3.762007   3.408947   1.220352   3.011757   0.000000
    16  O    5.019425   4.317138   1.302030   2.737794   2.170163
    17  H    5.343634   4.464371   1.907449   2.584638   2.998086
    18  C    4.225279   3.255919   5.558296   5.146227   5.103783
    19  C    4.918184   4.548563   6.929506   6.581965   6.403343
    20  C    4.347819   4.856496   6.881036   6.906405   6.235072
    21  H    5.905637   5.408827   7.624489   7.328822   7.014410
    22  H    5.200975   4.754442   7.458765   6.855042   7.075682
    23  C    2.933008   3.706660   5.458891   5.655240   4.838010
    24  H    5.050056   5.641211   7.324760   7.574220   6.530026
    25  H    4.594960   5.410980   7.582866   7.533600   7.011705
    26  C    2.816861   4.395353   5.323105   6.028528   4.554288
    27  N    3.343776   3.077079   4.703393   4.833585   4.045609
    28  H    3.911051   2.572785   5.326745   4.565397   5.108110
    29  H    5.064064   3.681869   5.708014   5.259610   5.232027
    30  H    4.145028   3.953143   5.120795   5.493647   4.276389
    31  O    2.645935   4.197994   4.406228   5.453397   3.552549
    32  O    3.671044   5.575470   6.519627   7.257818   5.752680
    33  H    3.975978   6.102087   6.625909   7.595550   5.824658
    34  Cu   2.965372   2.536654   2.759852   3.459975   2.006400
    35  Cl   5.130051   4.591452   4.131854   5.118419   3.068123
    36  H    2.299944   3.225375   5.344220   5.284506   4.949522
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960695   0.000000
    18  C    6.807236   7.240642   0.000000
    19  C    8.207601   8.659530   1.544998   0.000000
    20  C    8.173178   8.700703   2.459572   1.545268   0.000000
    21  H    8.873069   9.369588   2.184589   1.084050   2.180751
    22  H    8.735700   9.091769   2.173875   1.084226   2.187891
    23  C    6.747330   7.280737   2.311997   2.393196   1.524888
    24  H    8.585426   9.200195   3.082068   2.185907   1.085903
    25  H    8.878762   9.356239   3.308552   2.206954   1.082953
    26  C    6.527270   7.158321   3.668479   3.805291   2.632820
    27  N    5.974358   6.535929   1.482115   2.403504   2.368779
    28  H    6.561041   6.862652   1.084165   2.184333   3.079015
    29  H    6.876795   7.325174   1.082153   2.217692   3.309783
    30  H    6.328943   6.987712   2.012004   2.673816   2.559875
    31  O    5.532694   6.229155   4.137265   4.641574   3.689072
    32  O    7.684357   8.311497   4.635830   4.378513   2.922108
    33  H    7.701589   8.362435   5.461927   5.307860   3.868378
    34  Cu   3.993510   4.645059   3.170781   4.406995   4.288610
    35  Cl   5.011194   5.832041   4.042148   5.102872   5.071151
    36  H    6.632000   7.042881   2.590474   2.758920   2.140440
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750115   0.000000
    23  C    3.230660   3.038462   0.000000
    24  H    2.340786   2.993684   2.153977   0.000000
    25  H    2.846793   2.378331   2.176234   1.755863   0.000000
    26  C    4.499386   4.496656   1.501915   2.797961   3.081677
    27  N    3.050389   3.227945   1.471778   2.794419   3.310938
    28  H    2.988343   2.330954   2.723637   3.908647   3.700284
    29  H    2.387423   2.856382   3.247299   3.702510   4.227888
    30  H    2.986151   3.678170   2.014331   2.573288   3.611719
    31  O    5.307051   5.386348   2.369592   3.805907   4.250897
    32  O    4.996034   4.973079   2.368608   2.893687   2.997345
    33  H    5.897325   5.927860   3.208159   3.747142   3.945880
    34  Cu   5.024954   5.128114   2.983925   4.623981   5.128400
    35  Cl   5.269299   6.064090   4.219613   4.943507   6.094610
    36  H    3.774773   3.046219   1.089702   3.028040   2.398396
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.421036   0.000000
    28  H    4.090052   2.096437   0.000000
    29  H    4.466539   2.104937   1.758247   0.000000
    30  H    2.618435   1.014519   2.893990   2.261727   0.000000
    31  O    1.212243   2.699720   4.499132   4.780676   2.832508
    32  O    1.310085   3.567505   5.082081   5.480019   3.657497
    33  H    1.875807   4.268471   5.897409   6.260254   4.291262
    34  Cu   3.079236   2.040187   3.341927   3.426309   2.370540
    35  Cl   4.173686   3.072200   4.662209   3.789816   2.535891
    36  H    2.077974   2.080682   2.550694   3.634196   2.903583
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.228303   0.000000
    33  H    2.325237   0.963207   0.000000
    34  Cu   2.465872   4.382656   4.733593   0.000000
    35  Cl   3.576351   5.291887   5.547955   2.287950   0.000000
    36  H    2.815654   2.828445   3.621348   3.248391   4.926733
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.93D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.404537   -2.478144    0.445243
      2          6           0       -1.053047   -2.173053   -0.180153
      3          6           0       -3.387224   -1.829411   -0.518456
      4          1           0       -2.480066   -2.028905    1.432482
      5          1           0       -2.563872   -3.544770    0.551582
      6          6           0       -2.666564   -0.529506   -0.904644
      7          1           0       -4.368438   -1.670382   -0.085782
      8          1           0       -3.512935   -2.433074   -1.411170
      9          7           0       -1.216860   -0.836167   -0.851066
     10          1           0       -0.792498   -2.908701   -0.932544
     11          1           0       -0.264198   -2.130000    0.556542
     12          1           0       -0.881926   -0.912968   -1.798959
     13          6           0       -2.939939    0.612729    0.044815
     14          1           0       -2.941623   -0.183700   -1.897496
     15          8           0       -2.034050    1.188982    0.624950
     16          8           0       -4.162636    1.015815    0.239279
     17          1           0       -4.819027    0.537915   -0.274235
     18          6           0        2.193196    0.131191   -2.032129
     19          6           0        3.636769   -0.400365   -1.888730
     20          6           0        3.771621   -0.834691   -0.411900
     21          1           0        4.362698    0.366722   -2.133210
     22          1           0        3.799765   -1.233704   -2.562914
     23          6           0        2.322466   -0.838566    0.062672
     24          1           0        4.347991   -0.112087    0.158035
     25          1           0        4.239180   -1.804649   -0.296332
     26          6           0        1.989814   -0.745238    1.524309
     27          7           0        1.701911    0.293964   -0.643314
     28          1           0        1.560238   -0.587680   -2.540069
     29          1           0        2.122373    1.078249   -2.550895
     30          1           0        2.142981    1.136511   -0.290013
     31          8           0        0.967940   -0.215246    1.904328
     32          8           0        2.854452   -1.326449    2.318612
     33          1           0        2.551808   -1.280907    3.231902
     34         29           0       -0.186041    0.774261   -0.037251
     35         17           0        0.463237    2.941815    0.301664
     36          1           0        1.841392   -1.751366   -0.287776
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4911194      0.2533237      0.2185200
 Leave Link  202 at Mon Apr 11 14:37:10 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2164.5255730518 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2554
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.33D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.85%
 GePol: Cavity surface area                          =    337.542 Ang**2
 GePol: Cavity volume                                =    369.192 Ang**3
 Leave Link  301 at Mon Apr 11 14:37:10 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.51D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  3.47D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Mon Apr 11 14:37:11 2022, MaxMem=  1073741824 cpu:        10.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Apr 11 14:37:11 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-46666.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989    0.002865    0.002142    0.003008 Ang=   0.54 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84760852670    
 Leave Link  401 at Mon Apr 11 14:37:15 2022, MaxMem=  1073741824 cpu:        59.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      741497 IEndB=      741497 NGot=  1073741824 MDV=  1073254624
 LenX=  1073254624 LenY=  1073016968
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19568748.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2543.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.99D-15 for    803    767.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2531.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.34D-12 for   2320   2312.
 E= -2902.30363514609    
 DIIS: error= 8.79D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.30363514609     IErMin= 1 ErrMin= 8.79D-03
 ErrMax= 8.79D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-01 BMatP= 2.37D-01
 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.79D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.488 Goal=   None    Shift=    0.000
 Gap=     0.490 Goal=   None    Shift=    0.000
 GapD=    0.488 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.96D-03 MaxDP=8.31D-01              OVMax= 1.67D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.91D-03    CP:  9.67D-01
 E= -2902.31808531669     Delta-E=       -0.014450170599 Rises=F Damp=F
 DIIS: error= 4.25D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.31808531669     IErMin= 2 ErrMin= 4.25D-04
 ErrMax= 4.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-04 BMatP= 2.37D-01
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.25D-03
 Coeff-Com: -0.152D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.151D-01 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.01D-04 MaxDP=1.92D-01 DE=-1.45D-02 OVMax= 4.69D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.15D-04    CP:  9.60D-01  1.07D+00
 E= -2902.31856528945     Delta-E=       -0.000479972761 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.31856528945     IErMin= 3 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 9.27D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
 Coeff-Com: -0.531D-02 0.161D+00 0.845D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.530D-02 0.160D+00 0.845D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.54D-04 MaxDP=5.09D-02 DE=-4.80D-04 OVMax= 1.91D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.15D-04    CP:  9.62D-01  1.07D+00  9.24D-01
 E= -2902.31859984753     Delta-E=       -0.000034558080 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31859984753     IErMin= 4 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.81D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com:  0.170D-03-0.122D+00 0.470D+00 0.651D+00
 Coeff-En:   0.000D+00 0.000D+00 0.126D+00 0.874D+00
 Coeff:      0.169D-03-0.121D+00 0.469D+00 0.652D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.96D-05 MaxDP=1.80D-02 DE=-3.46D-05 OVMax= 1.19D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.00D-05    CP:  9.61D-01  1.07D+00  1.08D+00  8.48D-01
 E= -2902.31862735038     Delta-E=       -0.000027502849 Rises=F Damp=F
 DIIS: error= 4.01D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31862735038     IErMin= 5 ErrMin= 4.01D-05
 ErrMax= 4.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-06 BMatP= 1.23D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-03-0.543D-01 0.160D+00 0.260D+00 0.635D+00
 Coeff:      0.235D-03-0.543D-01 0.160D+00 0.260D+00 0.635D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.91D-05 MaxDP=1.09D-02 DE=-2.75D-05 OVMax= 7.51D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.27D-05    CP:  9.61D-01  1.07D+00  1.10D+00  8.52D-01  6.67D-01
 E= -2902.31863011502     Delta-E=       -0.000002764638 Rises=F Damp=F
 DIIS: error= 3.31D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31863011502     IErMin= 6 ErrMin= 3.31D-05
 ErrMax= 3.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 5.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.420D-04 0.159D-01-0.817D-01-0.101D+00 0.226D+00 0.941D+00
 Coeff:      0.420D-04 0.159D-01-0.817D-01-0.101D+00 0.226D+00 0.941D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=3.82D-03 DE=-2.76D-06 OVMax= 1.19D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.37D-05    CP:  9.61D-01  1.07D+00  1.11D+00  8.72D-01  1.12D+00
                    CP:  1.24D+00
 E= -2902.31863313083     Delta-E=       -0.000003015814 Rises=F Damp=F
 DIIS: error= 3.13D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31863313083     IErMin= 7 ErrMin= 3.13D-05
 ErrMax= 3.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 2.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.769D-04 0.301D-01-0.104D+00-0.154D+00-0.135D+00 0.421D+00
 Coeff-Com:  0.943D+00
 Coeff:     -0.769D-04 0.301D-01-0.104D+00-0.154D+00-0.135D+00 0.421D+00
 Coeff:      0.943D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.71D-05 MaxDP=4.20D-03 DE=-3.02D-06 OVMax= 1.27D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.60D-06    CP:  9.61D-01  1.07D+00  1.11D+00  8.76D-01  1.24D+00
                    CP:  2.00D+00  1.45D+00
 E= -2902.31863577454     Delta-E=       -0.000002643706 Rises=F Damp=F
 DIIS: error= 2.38D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31863577454     IErMin= 8 ErrMin= 2.38D-05
 ErrMax= 2.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-07 BMatP= 1.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.560D-04-0.425D-02 0.383D-01 0.376D-01-0.244D+00-0.671D+00
 Coeff-Com:  0.345D+00 0.150D+01
 Coeff:     -0.560D-04-0.425D-02 0.383D-01 0.376D-01-0.244D+00-0.671D+00
 Coeff:      0.345D+00 0.150D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.31D-05 MaxDP=5.15D-03 DE=-2.64D-06 OVMax= 2.07D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.20D-06    CP:  9.61D-01  1.07D+00  1.11D+00  8.77D-01  1.67D+00
                    CP:  2.74D+00  2.64D+00  2.26D+00
 E= -2902.31863905012     Delta-E=       -0.000003275588 Rises=F Damp=F
 DIIS: error= 1.74D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31863905012     IErMin= 9 ErrMin= 1.74D-05
 ErrMax= 1.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-07 BMatP= 8.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-04-0.289D-01 0.113D+00 0.156D+00-0.297D-01-0.759D+00
 Coeff-Com: -0.693D+00 0.998D+00 0.124D+01
 Coeff:      0.317D-04-0.289D-01 0.113D+00 0.156D+00-0.297D-01-0.759D+00
 Coeff:     -0.693D+00 0.998D+00 0.124D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.81D-05 MaxDP=8.98D-03 DE=-3.28D-06 OVMax= 2.26D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.88D-05    CP:  9.60D-01  1.08D+00  1.11D+00  8.40D-01  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.30D+00
 E= -2902.31864111364     Delta-E=       -0.000002063518 Rises=F Damp=F
 DIIS: error= 6.25D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31864111364     IErMin=10 ErrMin= 6.25D-06
 ErrMax= 6.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 4.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.406D-04-0.133D-01 0.425D-01 0.648D-01 0.804D-01-0.119D+00
 Coeff-Com: -0.499D+00-0.767D-01 0.614D+00 0.906D+00
 Coeff:      0.406D-04-0.133D-01 0.425D-01 0.648D-01 0.804D-01-0.119D+00
 Coeff:     -0.499D+00-0.767D-01 0.614D+00 0.906D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.47D-05 MaxDP=4.31D-03 DE=-2.06D-06 OVMax= 1.04D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.33D-06    CP:  9.60D-01  1.08D+00  1.12D+00  8.20D-01  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.82D+00  1.56D+00
 E= -2902.31864145020     Delta-E=       -0.000000336556 Rises=F Damp=F
 DIIS: error= 1.82D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31864145020     IErMin=11 ErrMin= 1.82D-06
 ErrMax= 1.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-09 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.489D-06 0.304D-02-0.131D-01-0.173D-01 0.137D-01 0.107D+00
 Coeff-Com:  0.543D-01-0.161D+00-0.137D+00 0.968D-01 0.105D+01
 Coeff:     -0.489D-06 0.304D-02-0.131D-01-0.173D-01 0.137D-01 0.107D+00
 Coeff:      0.543D-01-0.161D+00-0.137D+00 0.968D-01 0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.27D-06 MaxDP=7.07D-04 DE=-3.37D-07 OVMax= 1.73D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.36D-06    CP:  9.60D-01  1.08D+00  1.12D+00  8.19D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.93D+00  1.67D+00
                    CP:  1.19D+00
 E= -2902.31864146718     Delta-E=       -0.000000016986 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31864146718     IErMin=12 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 8.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.297D-05 0.186D-02-0.691D-02-0.966D-02-0.305D-02 0.443D-01
 Coeff-Com:  0.433D-01-0.303D-01-0.959D-01-0.307D-01 0.329D+00 0.758D+00
 Coeff:     -0.297D-05 0.186D-02-0.691D-02-0.966D-02-0.305D-02 0.443D-01
 Coeff:      0.433D-01-0.303D-01-0.959D-01-0.307D-01 0.329D+00 0.758D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.11D-06 MaxDP=7.41D-04 DE=-1.70D-08 OVMax= 3.82D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.20D-07    CP:  9.60D-01  1.08D+00  1.12D+00  8.16D-01  2.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.92D+00  1.71D+00
                    CP:  1.23D+00  1.15D+00
 E= -2902.31864146974     Delta-E=       -0.000000002558 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31864146974     IErMin=13 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 2.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.997D-06-0.259D-03 0.154D-02 0.190D-02-0.613D-02-0.151D-01
 Coeff-Com: -0.500D-02 0.447D-01 0.260D-02-0.392D-01-0.204D+00 0.284D+00
 Coeff-Com:  0.935D+00
 Coeff:     -0.997D-06-0.259D-03 0.154D-02 0.190D-02-0.613D-02-0.151D-01
 Coeff:     -0.500D-02 0.447D-01 0.260D-02-0.392D-01-0.204D+00 0.284D+00
 Coeff:      0.935D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.04D-06 MaxDP=5.10D-04 DE=-2.56D-09 OVMax= 4.11D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.68D-07    CP:  9.60D-01  1.08D+00  1.12D+00  8.14D-01  2.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.91D+00  1.73D+00
                    CP:  1.26D+00  1.35D+00  1.56D+00
 E= -2902.31864147239     Delta-E=       -0.000000002643 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31864147239     IErMin=14 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-10 BMatP= 1.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-05-0.149D-02 0.568D-02 0.786D-02 0.767D-03-0.383D-01
 Coeff-Com: -0.332D-01 0.328D-01 0.769D-01 0.120D-01-0.309D+00-0.519D+00
 Coeff-Com:  0.227D+00 0.154D+01
 Coeff:      0.198D-05-0.149D-02 0.568D-02 0.786D-02 0.767D-03-0.383D-01
 Coeff:     -0.332D-01 0.328D-01 0.769D-01 0.120D-01-0.309D+00-0.519D+00
 Coeff:      0.227D+00 0.154D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.90D-06 MaxDP=4.48D-04 DE=-2.64D-09 OVMax= 7.34D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.40D-07    CP:  9.60D-01  1.08D+00  1.12D+00  8.13D-01  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.91D+00  1.75D+00
                    CP:  1.30D+00  1.61D+00  2.06D+00  2.14D+00
 E= -2902.31864147605     Delta-E=       -0.000000003668 Rises=F Damp=F
 DIIS: error= 8.35D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.31864147605     IErMin=15 ErrMin= 8.35D-07
 ErrMax= 8.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-10 BMatP= 9.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-05-0.166D-03 0.187D-03 0.385D-03 0.628D-02 0.164D-02
 Coeff-Com: -0.143D-02-0.354D-01 0.244D-01 0.323D-01 0.784D-01-0.384D+00
 Coeff-Com: -0.731D+00 0.443D+00 0.157D+01
 Coeff:      0.128D-05-0.166D-03 0.187D-03 0.385D-03 0.628D-02 0.164D-02
 Coeff:     -0.143D-02-0.354D-01 0.244D-01 0.323D-01 0.784D-01-0.384D+00
 Coeff:     -0.731D+00 0.443D+00 0.157D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.75D-06 MaxDP=6.26D-04 DE=-3.67D-09 OVMax= 9.22D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.29D-07    CP:  9.60D-01  1.08D+00  1.13D+00  8.11D-01  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.91D+00  1.78D+00
                    CP:  1.33D+00  1.68D+00  2.65D+00  3.00D+00  2.28D+00
 E= -2902.31864147892     Delta-E=       -0.000000002866 Rises=F Damp=F
 DIIS: error= 3.84D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31864147892     IErMin=16 ErrMin= 3.84D-07
 ErrMax= 3.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 5.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.694D-06 0.720D-03-0.283D-02-0.393D-02 0.171D-02 0.184D-01
 Coeff-Com:  0.183D-01-0.286D-01-0.287D-01 0.399D-03 0.173D+00 0.172D+00
 Coeff-Com: -0.288D+00-0.684D+00 0.400D+00 0.125D+01
 Coeff:     -0.694D-06 0.720D-03-0.283D-02-0.393D-02 0.171D-02 0.184D-01
 Coeff:      0.183D-01-0.286D-01-0.287D-01 0.399D-03 0.173D+00 0.172D+00
 Coeff:     -0.288D+00-0.684D+00 0.400D+00 0.125D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=5.03D-04 DE=-2.87D-09 OVMax= 5.59D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  9.60D-01  1.08D+00  1.13D+00  8.10D-01  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.91D+00  1.80D+00
                    CP:  1.31D+00  1.53D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00
 E= -2902.31864147965     Delta-E=       -0.000000000727 Rises=F Damp=F
 DIIS: error= 9.62D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.31864147965     IErMin=17 ErrMin= 9.62D-08
 ErrMax= 9.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 1.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.453D-06 0.231D-03-0.810D-03-0.117D-02-0.528D-03 0.387D-02
 Coeff-Com:  0.680D-02-0.287D-02-0.106D-01-0.759D-02 0.315D-01 0.126D+00
 Coeff-Com:  0.719D-01-0.275D+00-0.205D+00 0.320D+00 0.944D+00
 Coeff:     -0.453D-06 0.231D-03-0.810D-03-0.117D-02-0.528D-03 0.387D-02
 Coeff:      0.680D-02-0.287D-02-0.106D-01-0.759D-02 0.315D-01 0.126D+00
 Coeff:      0.719D-01-0.275D+00-0.205D+00 0.320D+00 0.944D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.66D-07 MaxDP=8.59D-05 DE=-7.27D-10 OVMax= 1.30D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.24D-07    CP:  9.60D-01  1.08D+00  1.13D+00  8.10D-01  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.91D+00  1.80D+00
                    CP:  1.31D+00  1.43D+00  2.75D+00  3.00D+00  3.00D+00
                    CP:  2.86D+00  1.74D+00
 E= -2902.31864147973     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 5.17D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.31864147973     IErMin=18 ErrMin= 5.17D-08
 ErrMax= 5.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 3.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.911D-07-0.159D-03 0.653D-03 0.884D-03-0.575D-03-0.502D-02
 Coeff-Com: -0.303D-02 0.734D-02 0.670D-02-0.312D-02-0.458D-01-0.134D-01
 Coeff-Com:  0.116D+00 0.124D+00-0.185D+00-0.288D+00 0.272D+00 0.102D+01
 Coeff:      0.911D-07-0.159D-03 0.653D-03 0.884D-03-0.575D-03-0.502D-02
 Coeff:     -0.303D-02 0.734D-02 0.670D-02-0.312D-02-0.458D-01-0.134D-01
 Coeff:      0.116D+00 0.124D+00-0.185D+00-0.288D+00 0.272D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.33D-07 MaxDP=6.08D-05 DE=-8.00D-11 OVMax= 4.21D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  9.60D-01  1.08D+00  1.13D+00  8.11D-01  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.92D+00  1.80D+00
                    CP:  1.30D+00  1.37D+00  2.68D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.17D+00  1.53D+00
 E= -2902.31864147959     Delta-E=        0.000000000139 Rises=F Damp=F
 DIIS: error= 3.54D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2902.31864147973     IErMin=19 ErrMin= 3.54D-08
 ErrMax= 3.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 1.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-06-0.949D-04 0.359D-03 0.498D-03-0.208D-04-0.230D-02
 Coeff-Com: -0.219D-02 0.254D-02 0.424D-02 0.669D-03-0.194D-01-0.309D-01
 Coeff-Com:  0.151D-01 0.887D-01-0.158D-02-0.139D+00-0.137D+00 0.261D+00
 Coeff-Com:  0.960D+00
 Coeff:      0.123D-06-0.949D-04 0.359D-03 0.498D-03-0.208D-04-0.230D-02
 Coeff:     -0.219D-02 0.254D-02 0.424D-02 0.669D-03-0.194D-01-0.309D-01
 Coeff:      0.151D-01 0.887D-01-0.158D-02-0.139D+00-0.137D+00 0.261D+00
 Coeff:      0.960D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.05D-07 MaxDP=3.21D-05 DE= 1.39D-10 OVMax= 1.19D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  9.60D-01  1.08D+00  1.13D+00  8.11D-01  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.92D+00  1.80D+00
                    CP:  1.30D+00  1.34D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.32D+00  1.66D+00  1.55D+00
 E= -2902.31864147970     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 2.67D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.31864147973     IErMin=20 ErrMin= 2.67D-08
 ErrMax= 2.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-13 BMatP= 2.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-07 0.450D-04-0.183D-03-0.250D-03 0.162D-03 0.147D-02
 Coeff-Com:  0.780D-03-0.204D-02-0.196D-02 0.962D-03 0.131D-01 0.269D-02
 Coeff-Com: -0.337D-01-0.335D-01 0.553D-01 0.815D-01-0.914D-01-0.300D+00
 Coeff-Com:  0.540D-01 0.125D+01
 Coeff:     -0.251D-07 0.450D-04-0.183D-03-0.250D-03 0.162D-03 0.147D-02
 Coeff:      0.780D-03-0.204D-02-0.196D-02 0.962D-03 0.131D-01 0.269D-02
 Coeff:     -0.337D-01-0.335D-01 0.553D-01 0.815D-01-0.914D-01-0.300D+00
 Coeff:      0.540D-01 0.125D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.54D-08 MaxDP=6.77D-06 DE=-1.12D-10 OVMax= 1.02D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.31864147979     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 2.20D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31864147979     IErMin=20 ErrMin= 2.20D-08
 ErrMax= 2.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-13 BMatP= 9.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-04-0.115D-03-0.154D-03-0.645D-05 0.839D-03 0.502D-03
 Coeff-Com: -0.691D-03-0.149D-02 0.621D-04 0.666D-02 0.850D-02-0.729D-02
 Coeff-Com: -0.266D-01 0.358D-02 0.464D-01 0.415D-01-0.102D+00-0.317D+00
 Coeff-Com:  0.101D+00 0.125D+01
 Coeff:      0.295D-04-0.115D-03-0.154D-03-0.645D-05 0.839D-03 0.502D-03
 Coeff:     -0.691D-03-0.149D-02 0.621D-04 0.666D-02 0.850D-02-0.729D-02
 Coeff:     -0.266D-01 0.358D-02 0.464D-01 0.415D-01-0.102D+00-0.317D+00
 Coeff:      0.101D+00 0.125D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.12D-08 MaxDP=6.76D-06 DE=-8.82D-11 OVMax= 9.30D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.81D-08    CP:  1.00D+00
 E= -2902.31864147982     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.74D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31864147982     IErMin=20 ErrMin= 1.74D-08
 ErrMax= 1.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-13 BMatP= 5.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.613D-05 0.770D-05-0.886D-04-0.169D-03 0.558D-04 0.478D-03
 Coeff-Com:  0.142D-04-0.550D-03-0.252D-02 0.297D-02 0.116D-01 0.448D-02
 Coeff-Com: -0.235D-01-0.218D-01 0.518D-01 0.111D+00-0.807D-01-0.585D+00
 Coeff-Com:  0.347D-01 0.150D+01
 Coeff:      0.613D-05 0.770D-05-0.886D-04-0.169D-03 0.558D-04 0.478D-03
 Coeff:      0.142D-04-0.550D-03-0.252D-02 0.297D-02 0.116D-01 0.448D-02
 Coeff:     -0.235D-01-0.218D-01 0.518D-01 0.111D+00-0.807D-01-0.585D+00
 Coeff:      0.347D-01 0.150D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.28D-08 MaxDP=6.00D-06 DE=-3.55D-11 OVMax= 1.13D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.00D+00  1.59D+00
 E= -2902.31864147980     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 1.18D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.31864147982     IErMin=20 ErrMin= 1.18D-08
 ErrMax= 1.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 2.97D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-05 0.230D-04-0.720D-04 0.136D-03-0.179D-03 0.202D-03
 Coeff-Com: -0.989D-04-0.391D-03-0.157D-02-0.875D-03 0.453D-02 0.323D-02
 Coeff-Com: -0.897D-02-0.230D-01 0.196D-01 0.145D+00 0.117D-01-0.634D+00
 Coeff-Com: -0.469D-01 0.153D+01
 Coeff:     -0.282D-05 0.230D-04-0.720D-04 0.136D-03-0.179D-03 0.202D-03
 Coeff:     -0.989D-04-0.391D-03-0.157D-02-0.875D-03 0.453D-02 0.323D-02
 Coeff:     -0.897D-02-0.230D-01 0.196D-01 0.145D+00 0.117D-01-0.634D+00
 Coeff:     -0.469D-01 0.153D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=1.34D-06 DE= 2.36D-11 OVMax= 1.01D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.08D-08    CP:  1.00D+00  1.49D+00  1.38D+00
 E= -2902.31864147985     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 7.61D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31864147985     IErMin=20 ErrMin= 7.61D-09
 ErrMax= 7.61D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-14 BMatP= 1.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.717D-04 0.360D-04 0.219D-04-0.383D-03 0.147D-03 0.286D-03
 Coeff-Com:  0.133D-02-0.265D-02-0.804D-02-0.161D-02 0.182D-01 0.117D-01
 Coeff-Com: -0.491D-01-0.720D-01 0.135D+00 0.437D+00-0.315D+00-0.123D+01
 Coeff-Com:  0.768D+00 0.131D+01
 Coeff:      0.717D-04 0.360D-04 0.219D-04-0.383D-03 0.147D-03 0.286D-03
 Coeff:      0.133D-02-0.265D-02-0.804D-02-0.161D-02 0.182D-01 0.117D-01
 Coeff:     -0.491D-01-0.720D-01 0.135D+00 0.437D+00-0.315D+00-0.123D+01
 Coeff:      0.768D+00 0.131D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=2.26D-06 DE=-4.82D-11 OVMax= 1.07D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.27D-09    CP:  1.00D+00  1.40D+00  1.46D+00  1.84D+00
 E= -2902.31864147987     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 2.97D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31864147987     IErMin=20 ErrMin= 2.97D-09
 ErrMax= 2.97D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-14 BMatP= 8.91D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-04-0.153D-04-0.457D-05-0.328D-04 0.441D-04 0.312D-03
 Coeff-Com: -0.741D-04-0.125D-02-0.228D-02 0.326D-02 0.606D-02-0.266D-02
 Coeff-Com: -0.219D-01-0.152D-01 0.845D-01 0.138D+00-0.244D+00-0.365D+00
 Coeff-Com:  0.250D+00 0.117D+01
 Coeff:      0.166D-04-0.153D-04-0.457D-05-0.328D-04 0.441D-04 0.312D-03
 Coeff:     -0.741D-04-0.125D-02-0.228D-02 0.326D-02 0.606D-02-0.266D-02
 Coeff:     -0.219D-01-0.152D-01 0.845D-01 0.138D+00-0.244D+00-0.365D+00
 Coeff:      0.250D+00 0.117D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.67D-09 MaxDP=7.06D-07 DE=-2.09D-11 OVMax= 5.00D-07

 Error on total polarization charges =  0.01542
 SCF Done:  E(UBHandHLYP) =  -2902.31864148     A.U. after   25 cycles
            NFock= 25  Conv=0.67D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892809563522D+03 PE=-1.119114915706D+04 EE= 3.231495379010D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 Leave Link  502 at Mon Apr 11 14:43:52 2022, MaxMem=  1073741824 cpu:      6270.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.13568555D+03


 **** Warning!!: The largest beta MO coefficient is  0.13563661D+03

 Leave Link  801 at Mon Apr 11 14:43:52 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Mon Apr 11 14:43:53 2022, MaxMem=  1073741824 cpu:        12.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Apr 11 14:43:54 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Apr 11 14:52:33 2022, MaxMem=  1073741824 cpu:      8223.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.49D+02 3.21D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.18D+01 6.78D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.04D-01 1.74D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.88D-03 5.19D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.03D-05 6.46D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 4.61D-07 5.83D-05.
    106 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.66D-09 3.59D-06.
     41 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 4.29D-11 3.96D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 3.31D-13 2.84D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 5.01D-15 3.62D-09.
      2 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 2.73D-15 3.84D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.38D-14
 Solved reduced A of dimension   803 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.13 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Apr 11 15:36:26 2022, MaxMem=  1073741824 cpu:     41989.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Mon Apr 11 15:36:41 2022, MaxMem=  1073741824 cpu:       224.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Apr 11 15:36:41 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Apr 11 15:43:18 2022, MaxMem=  1073741824 cpu:      6321.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.46959189D+00-5.49861967D+00-2.82410481D+00
 Polarizability= 2.23536472D+02-2.26094539D+00 2.05133557D+02
                 6.96051586D-01 4.09631716D+00 1.86732390D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000035133    0.000344238    0.000016234
      2        6          -0.000206780   -0.000150960   -0.000141935
      3        6          -0.000173276   -0.000350516   -0.000137114
      4        1           0.000032314    0.000064882   -0.000003385
      5        1          -0.000053845    0.000013791    0.000047626
      6        6          -0.000212750    0.000163103    0.000039142
      7        1          -0.000045431   -0.000034137    0.000140623
      8        1           0.000113997   -0.000051565    0.000089610
      9        7           0.000476648    0.000116105    0.000159665
     10        1           0.000101170   -0.000041662   -0.000023255
     11        1          -0.000023203   -0.000155097   -0.000050668
     12        1          -0.000021576    0.000149306    0.000167223
     13        6           0.000130398   -0.000317018   -0.000155715
     14        1           0.000159217    0.000151642    0.000048206
     15        8          -0.000407975    0.000122947    0.000196642
     16        8           0.000107570    0.000022362   -0.000148793
     17        1           0.000134801    0.000196516   -0.000223639
     18        6           0.000106153   -0.000059418   -0.000035474
     19        6          -0.000031899    0.000008803   -0.000021775
     20        6           0.000008488    0.000001387    0.000010379
     21        1          -0.000029110   -0.000052050   -0.000049412
     22        1           0.000057924   -0.000023525   -0.000000871
     23        6          -0.000026152   -0.000017837   -0.000035733
     24        1           0.000043596    0.000018000   -0.000019980
     25        1          -0.000045669    0.000012201    0.000007927
     26        6          -0.000023561   -0.000026004   -0.000084493
     27        7          -0.000004739    0.000038283    0.000049584
     28        1          -0.000154560   -0.000065728   -0.000020798
     29        1           0.000001586   -0.000010105    0.000030805
     30        1          -0.000034210    0.000009107    0.000019786
     31        8           0.000065080   -0.000008535   -0.000017113
     32        8          -0.000010792    0.000003965   -0.000008947
     33        1          -0.000008149   -0.000035688   -0.000029043
     34       29           0.000178416   -0.000147361    0.000296242
     35       17          -0.000130323    0.000021829   -0.000088331
     36        1          -0.000038225    0.000088738   -0.000023217
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000476648 RMS     0.000124734
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Apr 11 15:43:18 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000414049 RMS     0.000087962
 Search for a local minimum.
 Step number   3 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .87962D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.34D-04 DEPred=-3.12D-04 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 5.44D-01 DXNew= 8.4853D-01 1.6328D+00
 Trust test= 1.07D+00 RLast= 5.44D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
     Eigenvalues ---   -0.00028   0.00057   0.00179   0.00345   0.00434
     Eigenvalues ---    0.00449   0.00620   0.01094   0.01255   0.01354
     Eigenvalues ---    0.01446   0.01665   0.01771   0.02030   0.02144
     Eigenvalues ---    0.02419   0.02543   0.02965   0.03367   0.03553
     Eigenvalues ---    0.03929   0.04074   0.04142   0.04195   0.04286
     Eigenvalues ---    0.04375   0.04425   0.04449   0.04581   0.04587
     Eigenvalues ---    0.04776   0.04796   0.05074   0.05198   0.05363
     Eigenvalues ---    0.05393   0.05484   0.05747   0.05917   0.06286
     Eigenvalues ---    0.06421   0.06487   0.06602   0.06708   0.06767
     Eigenvalues ---    0.06970   0.07168   0.07361   0.07752   0.08672
     Eigenvalues ---    0.08898   0.09411   0.09499   0.10397   0.10438
     Eigenvalues ---    0.11800   0.14555   0.15799   0.16390   0.16607
     Eigenvalues ---    0.16710   0.19482   0.21693   0.22398   0.23176
     Eigenvalues ---    0.24020   0.24354   0.24746   0.24912   0.25536
     Eigenvalues ---    0.25985   0.26890   0.28254   0.29782   0.30263
     Eigenvalues ---    0.31047   0.31718   0.32251   0.33532   0.35293
     Eigenvalues ---    0.35581   0.35818   0.35908   0.36033   0.36124
     Eigenvalues ---    0.36272   0.36288   0.36650   0.36741   0.36853
     Eigenvalues ---    0.36958   0.37247   0.37767   0.41162   0.45433
     Eigenvalues ---    0.47783   0.50860   0.51319   0.55101   0.55633
     Eigenvalues ---    0.81358   0.89654
 Eigenvalue     1 is  -2.77D-04 should be greater than     0.000000 Eigenvector:
                          D23       D50       D26       D22       D20
   1                   -0.19047  -0.18615  -0.18379  -0.18088  -0.18046
                          D38       D44       D25       D51       D19
   1                    0.17961   0.17867  -0.17420  -0.17400  -0.17088
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-5.61656063D-04 EMin=-2.76793544D-04
 Quintic linear search produced a step of  0.65743.
 Iteration  1 RMS(Cart)=  0.16313482 RMS(Int)=  0.01273555
 Iteration  2 RMS(Cart)=  0.02102415 RMS(Int)=  0.00258015
 Iteration  3 RMS(Cart)=  0.00026913 RMS(Int)=  0.00257558
 Iteration  4 RMS(Cart)=  0.00000068 RMS(Int)=  0.00257558
 ITry= 1 IFail=0 DXMaxC= 1.01D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87259   0.00013   0.00343   0.01165   0.01849   2.89107
    R2        2.87539   0.00007   0.00002   0.00116   0.00515   2.88054
    R3        2.05465  -0.00002   0.00006   0.00012   0.00018   2.05483
    R4        2.04788   0.00001  -0.00002  -0.00028  -0.00030   2.04758
    R5        2.84353  -0.00006   0.00297   0.00723   0.00746   2.85100
    R6        2.04855  -0.00003  -0.00079  -0.00185  -0.00264   2.04591
    R7        2.04130   0.00003   0.00062   0.00174   0.00235   2.04365
    R8        2.90197  -0.00024  -0.00362  -0.01603  -0.01954   2.88243
    R9        2.04866   0.00000   0.00002  -0.00096  -0.00093   2.04772
   R10        2.05029   0.00002   0.00024   0.00085   0.00108   2.05137
   R11        2.80199   0.00013  -0.00236  -0.00251  -0.01386   2.78813
   R12        2.85399   0.00025   0.00159   0.01201   0.01333   2.86732
   R13        2.05363  -0.00004   0.00053   0.00056   0.00109   2.05472
   R14        1.90533   0.00016  -0.00023   0.00025   0.00002   1.90534
   R15        3.92698  -0.00001   0.00664  -0.01749  -0.01378   3.91320
   R16        2.30613  -0.00041   0.00085  -0.00091   0.00369   2.30982
   R17        2.46048  -0.00024   0.00005  -0.00118  -0.00113   2.45935
   R18        3.79155   0.00003   0.00215   0.00296   0.00902   3.80057
   R19        1.81545  -0.00012   0.00030  -0.00069  -0.00038   1.81507
   R20        2.91962   0.00003  -0.00160   0.00139  -0.00026   2.91937
   R21        2.80079  -0.00009  -0.00068  -0.00005  -0.00068   2.80011
   R22        2.04877   0.00004   0.00000   0.00022   0.00021   2.04899
   R23        2.04497   0.00002  -0.00004   0.00000  -0.00005   2.04493
   R24        2.92013   0.00004   0.00127  -0.00086   0.00036   2.92050
   R25        2.04856   0.00000   0.00012  -0.00013  -0.00001   2.04855
   R26        2.04889   0.00000  -0.00014   0.00018   0.00004   2.04893
   R27        2.88162   0.00000   0.00159  -0.00239  -0.00076   2.88086
   R28        2.05206   0.00001  -0.00024   0.00029   0.00005   2.05211
   R29        2.04648   0.00000  -0.00003  -0.00004  -0.00007   2.04642
   R30        2.83821   0.00011  -0.00020   0.00003  -0.00017   2.83804
   R31        2.78126   0.00007  -0.00015   0.00139   0.00126   2.78252
   R32        2.05924   0.00009  -0.00016   0.00065   0.00049   2.05973
   R33        2.29081  -0.00005   0.00045   0.00120   0.00165   2.29245
   R34        2.47570   0.00000  -0.00043  -0.00200  -0.00243   2.47328
   R35        1.91716  -0.00003   0.00017  -0.00078  -0.00060   1.91656
   R36        3.85539  -0.00014  -0.00297  -0.00850  -0.01146   3.84393
   R37        1.82020   0.00003   0.00001   0.00030   0.00032   1.82051
   R38        4.32360  -0.00004  -0.00256  -0.00536  -0.00792   4.31567
    A1        1.80087  -0.00008   0.00393   0.00654   0.00852   1.80939
    A2        1.93093  -0.00002  -0.00085   0.00111  -0.00061   1.93032
    A3        1.94834   0.00009  -0.00102  -0.00082   0.00011   1.94844
    A4        1.93270  -0.00002  -0.00004  -0.00567  -0.00600   1.92670
    A5        1.96799   0.00005  -0.00088   0.00371   0.00419   1.97218
    A6        1.88321  -0.00002  -0.00100  -0.00451  -0.00585   1.87737
    A7        1.83896   0.00014   0.00428   0.01459   0.00631   1.84528
    A8        1.94232  -0.00001   0.00378   0.00333   0.01222   1.95454
    A9        1.95701  -0.00001  -0.00457  -0.00678  -0.00948   1.94753
   A10        1.89613  -0.00012  -0.00044  -0.00874  -0.00642   1.88971
   A11        1.92641  -0.00004  -0.00172  -0.00278   0.00033   1.92674
   A12        1.90167   0.00004  -0.00110   0.00045  -0.00273   1.89894
   A13        1.78964   0.00006  -0.00205  -0.00461  -0.01299   1.77664
   A14        1.97610   0.00004   0.00008   0.00477   0.00718   1.98329
   A15        1.93771   0.00002   0.00033   0.00391   0.00540   1.94310
   A16        1.98334  -0.00001   0.00292   0.00931   0.01571   1.99905
   A17        1.89487  -0.00014  -0.00081  -0.00678  -0.00726   1.88761
   A18        1.88088   0.00002  -0.00050  -0.00658  -0.00814   1.87274
   A19        1.84904   0.00012  -0.00276  -0.00784  -0.01694   1.83210
   A20        1.97922  -0.00002   0.00676   0.02680   0.04215   2.02137
   A21        1.96095  -0.00014   0.00595   0.00271   0.00923   1.97018
   A22        1.88671  -0.00009  -0.00062  -0.01319  -0.01866   1.86804
   A23        1.92441  -0.00003  -0.00149  -0.00576  -0.00367   1.92074
   A24        1.86281   0.00016  -0.00797  -0.00389  -0.01411   1.84870
   A25        1.88210  -0.00014   0.00179  -0.00257  -0.00683   1.87526
   A26        1.89161   0.00001  -0.00051  -0.00667  -0.00790   1.88370
   A27        2.04869   0.00011  -0.00433   0.01282   0.01697   2.06566
   A28        1.88238   0.00007  -0.00416  -0.00334  -0.00422   1.87816
   A29        1.91651  -0.00005  -0.00744  -0.01051  -0.02317   1.89334
   A30        1.83633   0.00001   0.01477   0.00935   0.02412   1.86045
   A31        2.11955   0.00007  -0.00083  -0.01085  -0.01949   2.10006
   A32        2.09211   0.00010   0.00062   0.01427   0.01864   2.11075
   A33        2.07134  -0.00017   0.00009  -0.00353   0.00048   2.07182
   A34        2.01442   0.00004  -0.00259   0.00766   0.00003   2.01445
   A35        1.99082  -0.00020   0.00138   0.00211   0.00349   1.99431
   A36        1.83437  -0.00006  -0.00151   0.00217   0.00055   1.83492
   A37        1.93998   0.00007  -0.00152   0.00325   0.00169   1.94167
   A38        1.98968   0.00004   0.00099  -0.00081   0.00027   1.98995
   A39        1.89475  -0.00005  -0.00092  -0.00059  -0.00147   1.89328
   A40        1.90858   0.00003   0.00155  -0.00105   0.00052   1.90910
   A41        1.89387  -0.00004   0.00130  -0.00287  -0.00159   1.89228
   A42        1.84102   0.00004   0.00001   0.00129   0.00105   1.84206
   A43        1.94046  -0.00002  -0.00160   0.00042  -0.00110   1.93936
   A44        1.92537   0.00001   0.00114  -0.00030   0.00089   1.92626
   A45        1.93476  -0.00001  -0.00165   0.00020  -0.00136   1.93340
   A46        1.94456  -0.00002   0.00228  -0.00179   0.00054   1.94510
   A47        1.87860   0.00001  -0.00015   0.00018  -0.00001   1.87859
   A48        1.78771   0.00000   0.00256  -0.00108   0.00134   1.78904
   A49        1.94002  -0.00003  -0.00003   0.00003   0.00001   1.94002
   A50        1.97296   0.00003  -0.00065   0.00040  -0.00019   1.97277
   A51        1.92065   0.00001   0.00123  -0.00009   0.00117   1.92182
   A52        1.95499  -0.00002  -0.00226   0.00028  -0.00192   1.95307
   A53        1.88687   0.00000  -0.00068   0.00040  -0.00031   1.88656
   A54        2.10970  -0.00002  -0.00173   0.00242   0.00068   2.11039
   A55        1.82291  -0.00005   0.00167   0.00124   0.00282   1.82573
   A56        1.89820   0.00001   0.00122   0.00172   0.00299   1.90120
   A57        1.90246   0.00006  -0.00061  -0.00235  -0.00288   1.89958
   A58        1.84133   0.00001  -0.00054  -0.00161  -0.00217   1.83916
   A59        1.87986  -0.00001   0.00015  -0.00190  -0.00176   1.87811
   A60        2.11642   0.00002   0.00008  -0.00296  -0.00289   2.11353
   A61        2.00016   0.00004   0.00017   0.00345   0.00361   2.00377
   A62        2.16547  -0.00006  -0.00027  -0.00033  -0.00060   2.16487
   A63        1.79796   0.00011  -0.00160   0.00352   0.00179   1.79975
   A64        1.84774  -0.00004   0.00050   0.00130   0.00165   1.84940
   A65        2.22807  -0.00005   0.00364   0.00659   0.00983   2.23789
   A66        1.86367  -0.00001   0.00105   0.00249   0.00368   1.86734
   A67        2.01400  -0.00009  -0.00415  -0.02755  -0.03151   1.98248
   A68        1.67434   0.00008   0.00127   0.01800   0.01921   1.69354
   A69        1.92467  -0.00002  -0.00012   0.00067   0.00055   1.92522
   A70        1.40255   0.00002  -0.00192  -0.00591  -0.00928   1.39327
   A71        1.73175  -0.00022   0.00021   0.00157   0.00174   1.73349
   A72        2.77336   0.00002  -0.02819  -0.05014  -0.08097   2.69239
   A73        1.58746   0.00001   0.00940   0.01725   0.04188   1.62934
   A74        1.57522   0.00025   0.00337   0.01904   0.02070   1.59592
   A75        3.13430  -0.00020  -0.00172  -0.00433  -0.00754   3.12676
   A76        3.18553   0.00019   0.03560   0.09325   0.12911   3.31464
    D1        0.56703  -0.00015  -0.03643  -0.10551  -0.14373   0.42330
    D2       -1.48491  -0.00008  -0.04028  -0.10532  -0.14618  -1.63109
    D3        2.66319  -0.00012  -0.03834  -0.10346  -0.14464   2.51855
    D4       -1.50073  -0.00007  -0.03815  -0.10304  -0.14117  -1.64190
    D5        2.73051  -0.00001  -0.04200  -0.10286  -0.14362   2.58689
    D6        0.59543  -0.00004  -0.04006  -0.10099  -0.14208   0.45335
    D7        2.68501  -0.00009  -0.03562  -0.09753  -0.13344   2.55157
    D8        0.63307  -0.00003  -0.03947  -0.09735  -0.13589   0.49717
    D9       -1.50202  -0.00006  -0.03753  -0.09549  -0.13435  -1.63637
   D10       -0.67821   0.00013   0.00092   0.00422   0.00886  -0.66936
   D11       -2.82227   0.00008  -0.00133  -0.00666  -0.00559  -2.82786
   D12        1.34255   0.00001  -0.00097  -0.00439  -0.00413   1.33842
   D13        1.38831   0.00006   0.00208   0.00649   0.01003   1.39835
   D14       -0.75575   0.00000  -0.00017  -0.00439  -0.00441  -0.76016
   D15       -2.87411  -0.00007   0.00019  -0.00212  -0.00296  -2.87706
   D16       -2.78283   0.00006   0.00015  -0.00081   0.00111  -2.78172
   D17        1.35630   0.00000  -0.00211  -0.01170  -0.01333   1.34296
   D18       -0.76206  -0.00007  -0.00175  -0.00943  -0.01188  -0.77394
   D19       -0.22855   0.00009   0.05884   0.16867   0.22724  -0.00131
   D20       -2.26195   0.00008   0.06305   0.17746   0.23982  -2.02213
   D21        1.94576  -0.00002   0.04700   0.16186   0.20266   2.14842
   D22        1.85436   0.00010   0.06533   0.17604   0.24171   2.09607
   D23       -0.17904   0.00009   0.06954   0.18484   0.25429   0.07525
   D24       -2.25451  -0.00001   0.05349   0.16924   0.21713  -2.03739
   D25       -2.34477   0.00005   0.06268   0.16955   0.23464  -2.11013
   D26        1.90501   0.00004   0.06689   0.17835   0.24722   2.15223
   D27       -0.17046  -0.00006   0.05084   0.16275   0.21006   0.03960
   D28        0.54603   0.00000   0.03501   0.10114   0.13309   0.67912
   D29       -1.52051   0.00005   0.03376   0.10739   0.14389  -1.37662
   D30        2.64838  -0.00004   0.03483   0.09059   0.12291   2.77129
   D31        2.68520   0.00009   0.03534   0.10897   0.14172   2.82692
   D32        0.61866   0.00013   0.03409   0.11521   0.15252   0.77118
   D33       -1.49563   0.00005   0.03516   0.09842   0.13154  -1.36409
   D34       -1.50545   0.00001   0.03600   0.10187   0.13631  -1.36914
   D35        2.71120   0.00006   0.03476   0.10811   0.14710   2.85830
   D36        0.59690  -0.00002   0.03582   0.09131   0.12613   0.72303
   D37       -0.19917  -0.00006  -0.05802  -0.16681  -0.22432  -0.42349
   D38        1.84024  -0.00008  -0.05985  -0.17773  -0.23925   1.60099
   D39       -2.45075  -0.00005  -0.04847  -0.17389  -0.22496  -2.67570
   D40        1.92778  -0.00006  -0.05191  -0.14664  -0.19406   1.73372
   D41       -2.31600  -0.00009  -0.05374  -0.15757  -0.20899  -2.52499
   D42       -0.32380  -0.00006  -0.04236  -0.15372  -0.19470  -0.51850
   D43       -2.32512   0.00005  -0.06267  -0.16203  -0.22315  -2.54827
   D44       -0.28571   0.00002  -0.06450  -0.17295  -0.23808  -0.52379
   D45        1.70649   0.00005  -0.05311  -0.16911  -0.22379   1.48270
   D46        2.13900   0.00018   0.03551   0.18433   0.21351   2.35251
   D47       -1.02372   0.00031   0.02570   0.17776   0.19807  -0.82565
   D48        0.09436   0.00010   0.03536   0.18688   0.22246   0.31682
   D49       -3.06837   0.00023   0.02554   0.18031   0.20703  -2.86134
   D50       -1.97558   0.00011   0.04177   0.20259   0.24331  -1.73228
   D51        1.14487   0.00023   0.03195   0.19602   0.22788   1.37275
   D52       -1.81748   0.00018   0.04003   0.08891   0.13263  -1.68485
   D53        1.28018  -0.00001   0.00442  -0.00434   0.00352   1.28370
   D54       -2.98411   0.00013  -0.02872  -0.01173  -0.03403  -3.01814
   D55        0.33950   0.00002   0.03256   0.08630   0.11633   0.45583
   D56       -2.84603  -0.00017  -0.00304  -0.00695  -0.01278  -2.85881
   D57       -0.82714  -0.00003  -0.03618  -0.01435  -0.05033  -0.87747
   D58        2.36104   0.00009   0.03213   0.08238   0.11282   2.47385
   D59       -0.82449  -0.00010  -0.00347  -0.01086  -0.01629  -0.84079
   D60        1.19440   0.00004  -0.03661  -0.01826  -0.05384   1.14056
   D61        0.20516  -0.00008  -0.00767  -0.12067  -0.13123   0.07394
   D62       -2.91554  -0.00021   0.00203  -0.11439  -0.11636  -3.03190
   D63       -0.01724   0.00017  -0.00079   0.04578   0.04469   0.02745
   D64        3.10379   0.00029  -0.01034   0.03930   0.02925   3.13305
   D65       -0.30831   0.00001  -0.01493   0.01333   0.00304  -0.30527
   D66        2.49591   0.00002  -0.05073  -0.04746  -0.09610   2.39980
   D67        0.23295  -0.00002   0.02630  -0.02323   0.00309   0.23603
   D68       -1.86547  -0.00001   0.02916  -0.02449   0.00469  -1.86078
   D69        2.33492  -0.00001   0.02963  -0.02478   0.00483   2.33975
   D70       -1.81351   0.00004   0.02904  -0.02541   0.00366  -1.80985
   D71        2.37126   0.00005   0.03190  -0.02667   0.00527   2.37652
   D72        0.28846   0.00004   0.03237  -0.02696   0.00540   0.29387
   D73        2.32259   0.00001   0.02776  -0.02353   0.00425   2.32684
   D74        0.22418   0.00001   0.03062  -0.02479   0.00585   0.23003
   D75       -1.85861   0.00001   0.03109  -0.02508   0.00599  -1.85262
   D76       -0.62671   0.00002  -0.01629   0.01961   0.00334  -0.62337
   D77        1.32714   0.00003  -0.01559   0.02423   0.00872   1.33586
   D78       -3.02223   0.00008  -0.01120   0.05453   0.04348  -2.97875
   D79        1.45031   0.00005  -0.01933   0.02426   0.00488   1.45518
   D80       -2.87902   0.00006  -0.01863   0.02888   0.01026  -2.86877
   D81       -0.94521   0.00011  -0.01425   0.05918   0.04502  -0.90019
   D82       -2.76950  -0.00001  -0.01742   0.01987   0.00241  -2.76709
   D83       -0.81565   0.00001  -0.01672   0.02449   0.00779  -0.80785
   D84        1.11816   0.00006  -0.01234   0.05479   0.04255   1.16072
   D85        0.23327   0.00000  -0.02576   0.01813  -0.00767   0.22560
   D86       -1.81736  -0.00001  -0.02858   0.01881  -0.00976  -1.82712
   D87        2.34021  -0.00001  -0.02720   0.01799  -0.00923   2.33097
   D88        2.33542  -0.00002  -0.02858   0.01952  -0.00910   2.32632
   D89        0.28479  -0.00002  -0.03140   0.02020  -0.01120   0.27360
   D90       -1.84082  -0.00002  -0.03002   0.01938  -0.01067  -1.85149
   D91       -1.85607  -0.00002  -0.02835   0.01868  -0.00967  -1.86574
   D92        2.37648  -0.00003  -0.03117   0.01937  -0.01177   2.36472
   D93        0.25087  -0.00003  -0.02980   0.01855  -0.01124   0.23963
   D94       -2.77625   0.00005   0.01720  -0.00627   0.01096  -2.76529
   D95       -0.62810   0.00007   0.01664  -0.00668   0.01001  -0.61809
   D96        1.37527   0.00004   0.01817  -0.00748   0.01072   1.38599
   D97       -0.71186   0.00002   0.01906  -0.00685   0.01220  -0.69966
   D98        1.43628   0.00004   0.01851  -0.00726   0.01125   1.44753
   D99       -2.84353   0.00001   0.02003  -0.00806   0.01196  -2.83157
   D100       1.38764   0.00002   0.01755  -0.00623   0.01134   1.39898
   D101      -2.74741   0.00004   0.01700  -0.00663   0.01039  -2.73702
   D102      -0.74404   0.00001   0.01852  -0.00743   0.01110  -0.73294
   D103       2.60682  -0.00004  -0.01234   0.02138   0.00900   2.61582
   D104      -0.58400  -0.00001  -0.01286   0.02475   0.01185  -0.57215
   D105       0.49697  -0.00001  -0.01280   0.01993   0.00717   0.50414
   D106      -2.69385   0.00003  -0.01332   0.02330   0.01002  -2.68383
   D107      -1.51761  -0.00003  -0.01241   0.02406   0.01165  -1.50595
   D108       1.57476   0.00000  -0.01293   0.02743   0.01450   1.58927
   D109       0.79230  -0.00002  -0.00061  -0.00741  -0.00811   0.78419
   D110      -1.14978  -0.00002  -0.00088  -0.01121  -0.01204  -1.16183
   D111      -2.98633  -0.00007  -0.00118  -0.02192  -0.02292  -3.00926
   D112       3.06964  -0.00005  -0.00200  -0.00508  -0.00720   3.06244
   D113       1.12756  -0.00004  -0.00228  -0.00888  -0.01113   1.11643
   D114      -0.70899  -0.00009  -0.00257  -0.01959  -0.02201  -0.73100
   D115      -1.22394  -0.00001  -0.00286  -0.00912  -0.01209  -1.23602
   D116       3.11717   0.00000  -0.00313  -0.01293  -0.01602   3.10115
   D117       1.28061  -0.00005  -0.00342  -0.02363  -0.02690   1.25372
   D118      -3.07531  -0.00004  -0.00180  -0.00262  -0.00442  -3.07973
   D119       0.01549   0.00000  -0.00232   0.00077  -0.00155   0.01394
   D120       1.05480   0.00003  -0.00953  -0.02987  -0.04112   1.01367
   D121      -1.75638  -0.00001   0.02061   0.01595   0.03812  -1.71827
   D122      -1.26547   0.00003  -0.00534  -0.00420  -0.01128  -1.27675
   D123       2.20654  -0.00001   0.02480   0.04162   0.06796   2.27450
   D124       3.06724   0.00003  -0.00600  -0.00870  -0.01615   3.05109
   D125       0.25606  -0.00001   0.02414   0.03713   0.06309   0.31915
         Item               Value     Threshold  Converged?
 Maximum Force            0.000414     0.000450     YES
 RMS     Force            0.000088     0.000300     YES
 Maximum Displacement     1.013997     0.001800     NO 
 RMS     Displacement     0.174331     0.001200     NO 
 Predicted change in Energy=-9.051998D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Apr 11 15:43:18 2022, MaxMem=  1073741824 cpu:         5.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.449410    2.543264   -0.291331
      2          6           0       -1.033225    2.120010    0.103433
      3          6           0       -3.335471    1.821567    0.717427
      4          1           0       -2.679525    2.213771   -1.301702
      5          1           0       -2.566876    3.620059   -0.263813
      6          6           0       -2.624819    0.478636    0.851969
      7          1           0       -4.373258    1.753043    0.413277
      8          1           0       -3.314403    2.313743    1.684751
      9          7           0       -1.186066    0.804474    0.826015
     10          1           0       -0.572619    2.827870    0.780858
     11          1           0       -0.397048    2.002303   -0.763152
     12          1           0       -0.886140    0.937366    1.779421
     13          6           0       -2.875360   -0.516431   -0.265764
     14          1           0       -2.872903   -0.040430    1.774615
     15          8           0       -1.945588   -1.138941   -0.757739
     16          8           0       -4.081890   -0.754570   -0.691559
     17          1           0       -4.763464   -0.235937   -0.256795
     18          6           0        2.207314   -0.057362    2.073917
     19          6           0        3.637617    0.497998    1.893905
     20          6           0        3.767206    0.828660    0.389806
     21          1           0        4.380715   -0.232659    2.192395
     22          1           0        3.779726    1.380551    2.507495
     23          6           0        2.322410    0.752337   -0.090612
     24          1           0        4.371233    0.086730   -0.123942
     25          1           0        4.203040    1.802849    0.206193
     26          6           0        2.002246    0.529469   -1.540888
     27          7           0        1.724917   -0.336067    0.700888
     28          1           0        1.553131    0.680461    2.524829
     29          1           0        2.157708   -0.963790    2.662925
     30          1           0        2.180598   -1.195603    0.414261
     31          8           0        0.991807   -0.051424   -1.877372
     32          8           0        2.859853    1.053313   -2.379373
     33          1           0        2.564381    0.920213   -3.286606
     34         29           0       -0.153675   -0.839380    0.104889
     35         17           0        0.398963   -3.054241    0.037588
     36          1           0        1.810622    1.675922    0.179718
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529890   0.000000
     3  C    1.524317   2.401331   0.000000
     4  H    1.087367   2.166449   2.158928   0.000000
     5  H    1.083532   2.176489   2.188182   1.751442   0.000000
     6  C    2.366557   2.405740   1.525316   2.766221   3.334196
     7  H    2.195931   3.374388   1.083608   2.454008   2.684626
     8  H    2.169284   2.782421   1.085539   3.054826   2.462145
     9  N    2.422374   1.508682   2.380381   2.956978   3.319922
    10  H    2.180123   1.082649   2.941091   3.025430   2.386621
    11  H    2.174269   1.081456   3.295316   2.354667   2.752204
    12  H    3.051350   2.056506   2.812270   3.786655   3.767827
    13  C    3.089308   3.237374   2.577713   2.926691   4.147977
    14  H    3.335109   3.293139   2.190582   3.818709   4.200954
    15  O    3.745665   3.492103   3.587826   3.474944   4.824732
    16  O    3.701470   4.264925   3.029665   3.339154   4.649260
    17  H    3.616628   4.426616   2.687303   3.381671   4.437764
    18  C    5.834615   4.373196   6.007737   6.358777   6.463845
    19  C    6.783087   5.258657   7.194434   7.284371   7.273152
    20  C    6.484608   4.979330   7.179221   6.807354   6.952677
    21  H    7.779798   6.261753   8.120030   8.248680   8.315372
    22  H    6.927299   5.430544   7.350160   7.544942   7.278385
    23  C    5.100782   3.628838   5.814447   5.349942   5.670886
    24  H    7.251466   5.778762   7.944233   7.458191   7.787254
    25  H    6.711992   5.246867   7.555848   7.057783   7.025305
    26  C    5.043214   3.801013   5.938074   4.981271   5.662115
    27  N    5.167209   3.741204   5.501198   5.469108   5.916170
    28  H    5.236518   3.824224   5.335471   5.908363   5.778599
    29  H    6.500200   5.122780   6.458962   7.015268   7.204107
    30  H    5.992826   4.628019   6.294620   6.179737   6.796241
    31  O    4.592375   3.569239   5.382045   4.352147   5.361678
    32  O    5.896452   4.739011   6.968674   5.761314   6.364995
    33  H    6.061688   5.086712   7.186999   5.754275   6.538825
    34  Cu   4.107271   3.087329   4.192812   4.204777   5.083904
    35  Cl   6.289155   5.369205   6.179132   6.246817   7.309809
    36  H    4.372876   2.879322   5.176158   4.758708   4.810288
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.207624   0.000000
     8  H    2.129945   1.747056   0.000000
     9  N    1.475417   3.350871   2.746841   0.000000
    10  H    3.120173   3.966766   2.932358   2.114826   0.000000
    11  H    3.145336   4.154078   3.821018   2.140747   1.759646
    12  H    2.023266   3.832972   2.792818   1.008265   2.160886
    13  C    1.517319   2.802733   3.465133   2.406343   4.193135
    14  H    1.087314   2.705707   2.396899   2.111664   3.808675
    15  O    2.380981   3.953281   4.445271   2.619544   4.470784
    16  O    2.454859   2.755664   3.956062   3.622078   5.226555
    17  H    2.512723   2.134783   3.517136   3.879782   5.294036
    18  C    5.012979   7.024188   6.021872   3.716859   4.210058
    19  C    6.348552   8.242664   7.188271   4.949972   4.938953
    20  C    6.418263   8.192814   7.350615   4.972501   4.794147
    21  H    7.167998   9.150974   8.121373   5.825091   5.991226
    22  H    6.676257   8.425892   7.202389   5.274308   4.900909
    23  C    5.043654   6.788762   6.112574   3.626613   3.667218
    24  H    7.074655   8.918034   8.203655   5.683410   5.724874
    25  H    6.984999   8.578942   7.678482   5.515740   4.918112
    26  C    5.209422   6.779599   6.469554   3.980351   4.159697
    27  N    4.427953   6.452507   5.777908   3.128947   3.910954
    28  H    4.504937   6.382098   5.202520   3.225607   3.488783
    29  H    5.313448   7.422643   6.453142   4.204975   5.037216
    30  H    5.107514   7.186623   6.642641   3.937546   4.889062
    31  O    4.561826   6.106317   6.068457   3.575471   4.219473
    32  O    6.391670   7.785012   7.498481   5.167775   4.991791
    33  H    6.652111   7.906553   7.824091   5.567126   5.479433
    34  Cu   2.898595   4.961920   4.735858   2.070775   3.752489
    35  Cl   4.720984   6.784189   6.731825   4.245422   6.007965
    36  H    4.643119   6.188770   5.379388   3.187046   2.714441
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.799640   0.000000
    13  C    3.568396   3.202078   0.000000
    14  H    4.091806   2.214348   2.095167   0.000000
    15  O    3.502203   3.445383   1.222306   2.911950   0.000000
    16  O    4.602558   4.379636   1.301433   2.837897   2.171614
    17  H    4.932718   4.533923   1.908847   2.781918   3.001131
    18  C    4.367366   3.262770   5.614127   5.089054   5.141467
    19  C    5.059783   4.546485   6.936288   6.533835   6.393979
    20  C    4.477473   4.857621   6.809018   6.838426   6.150149
    21  H    6.046266   5.411032   7.666400   7.268182   7.038945
    22  H    5.341269   4.743080   7.455177   6.842059   7.056119
    23  C    3.067601   3.718340   5.353248   5.576632   4.715697
    24  H    5.178274   5.655647   7.273034   7.489873   6.465771
    25  H    4.705339   5.396652   7.463614   7.478408   6.883961
    26  C    2.920741   4.419684   5.148873   5.923210   4.356869
    27  N    3.480535   3.098787   4.704199   4.730776   4.030484
    28  H    4.044908   2.563528   5.369496   4.546678   5.130936
    29  H    5.202163   3.695942   5.840301   5.191218   5.344966
    30  H    4.272840   3.977198   5.146496   5.359371   4.289780
    31  O    2.718125   4.228065   4.215269   5.317247   3.326344
    32  O    3.757679   5.598346   6.310634   7.163545   5.525210
    33  H    4.038415   6.129520   6.385938   7.490183   5.565528
    34  Cu   2.981257   2.548998   2.765727   3.289454   2.011173
    35  Cl   5.181067   4.540749   4.153756   4.775502   3.130149
    36  H    2.422671   3.221342   5.192619   5.236886   4.786585
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960491   0.000000
    18  C    6.905653   7.352268   0.000000
    19  C    8.236767   8.703007   1.544862   0.000000
    20  C    8.079869   8.621125   2.460596   1.545459   0.000000
    21  H    8.955739   9.466496   2.183676   1.084044   2.179936
    22  H    8.752011   9.123619   2.174411   1.084245   2.188458
    23  C    6.606585   7.156390   2.313881   2.394319   1.524487
    24  H    8.513828   9.141360   3.087701   2.186102   1.085931
    25  H    8.717018   9.207019   3.306312   2.206968   1.082916
    26  C    6.275893   6.928894   3.667866   3.804369   2.632902
    27  N    5.986072   6.559441   1.481753   2.403617   2.371562
    28  H    6.645143   6.962513   1.084278   2.185507   3.079353
    29  H    7.087237   7.546997   1.082129   2.217735   3.312164
    30  H    6.374646   7.042107   2.012651   2.679652   2.572073
    31  O    5.257658   5.981928   4.134027   4.639472   3.690187
    32  O    7.369189   8.017635   4.635861   4.378835   2.922689
    33  H    7.328852   8.013348   5.460619   5.307334   3.869260
    34  Cu   4.009039   4.663166   3.172206   4.400347   4.270462
    35  Cl   5.089026   5.888985   4.049451   5.152979   5.152285
    36  H    6.433360   6.860347   2.598005   2.768366   2.142478
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750120   0.000000
    23  C    3.227841   3.044435   0.000000
    24  H    2.338272   2.991374   2.154488   0.000000
    25  H    2.849536   2.377714   2.174497   1.755660   0.000000
    26  C    4.491698   4.502574   1.501824   2.795684   3.085009
    27  N    3.047712   3.229992   1.472445   2.803943   3.310707
    28  H    2.989905   2.334127   2.727175   3.912826   3.695652
    29  H    2.386988   2.855001   3.248720   3.710783   4.227671
    30  H    2.988233   3.684481   2.017294   2.594787   3.622743
    31  O    5.299108   5.389815   2.368343   3.809741   4.253420
    32  O    4.986764   4.983446   2.370203   2.881931   3.008506
    33  H    5.886224   5.938062   3.209534   3.736556   3.957763
    34  Cu   5.028567   5.115882   2.950048   4.624374   5.096332
    35  Cl   5.334686   6.098965   4.266863   5.066628   6.171770
    36  H    3.781392   3.063195   1.089961   3.028939   2.395928
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.419013   0.000000
    28  H    4.093232   2.095137   0.000000
    29  H    4.463858   2.104978   1.757313   0.000000
    30  H    2.613482   1.014200   2.892719   2.260697   0.000000
    31  O    1.213114   2.695533   4.497790   4.775566   2.823818
    32  O    1.308801   3.564614   5.088982   5.475992   3.650124
    33  H    1.875156   4.264159   5.903633   6.253940   4.280231
    34  Cu   3.038145   2.034121   3.328545   3.449858   2.381478
    35  Cl   4.231439   3.096222   4.633192   3.788873   2.602046
    36  H    2.076430   2.080160   2.560623   3.640724   2.904746
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.227565   0.000000
    33  H    2.324437   0.963374   0.000000
    34  Cu   2.421231   4.339954   4.688948   0.000000
    35  Cl   3.610463   5.363738   5.615655   2.283757   0.000000
    36  H    2.808167   2.835044   3.626934   3.192305   4.938363
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.14D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.569474   -2.481911    0.292197
      2          6           0       -1.128628   -2.119561   -0.072808
      3          6           0       -3.401358   -1.748362   -0.753469
      4          1           0       -2.813092   -2.123759    1.289565
      5          1           0       -2.726619   -3.553942    0.282267
      6          6           0       -2.637440   -0.435719   -0.894845
      7          1           0       -4.443354   -1.635245   -0.478416
      8          1           0       -3.373803   -2.260424   -1.710249
      9          7           0       -1.213118   -0.814128   -0.824357
     10          1           0       -0.677608   -2.857568   -0.724003
     11          1           0       -0.511106   -2.008057    0.807976
     12          1           0       -0.893838   -0.977295   -1.766714
     13          6           0       -2.879198    0.590341    0.196490
     14          1           0       -2.841865    0.073448   -1.833573
     15          8           0       -1.939704    1.187734    0.700973
     16          8           0       -4.086527    0.881641    0.585373
     17          1           0       -4.775655    0.379977    0.142676
     18          6           0        2.241434   -0.104193   -1.997859
     19          6           0        3.644693   -0.708495   -1.769208
     20          6           0        3.722792   -1.013279   -0.256114
     21          1           0        4.422229   -0.012095   -2.061810
     22          1           0        3.769323   -1.607929   -2.361720
     23          6           0        2.269945   -0.873706    0.184132
     24          1           0        4.340812   -0.284045    0.259167
     25          1           0        4.116767   -1.999060   -0.042276
     26          6           0        1.920978   -0.609853    1.620822
     27          7           0        1.734503    0.219905   -0.643764
     28          1           0        1.571839   -0.826193   -2.451751
     29          1           0        2.241224    0.791366   -2.605294
     30          1           0        2.214633    1.067555   -0.361689
     31          8           0        0.924743    0.014814    1.919071
     32          8           0        2.736287   -1.148112    2.491747
     33          1           0        2.422659   -0.985836    3.388069
     34         29           0       -0.138612    0.804520   -0.107749
     35         17           0        0.495041    2.998255   -0.068357
     36          1           0        1.730935   -1.782938   -0.081916
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4838673      0.2547747      0.2210188
 Leave Link  202 at Mon Apr 11 15:43:19 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2167.5377153821 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2560
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.43D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     196
 GePol: Fraction of low-weight points (<1% of avg)   =       7.66%
 GePol: Cavity surface area                          =    335.032 Ang**2
 GePol: Cavity volume                                =    368.192 Ang**3
 Leave Link  301 at Mon Apr 11 15:43:19 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.65D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  3.68D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   483   483   483   483   483 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Mon Apr 11 15:43:19 2022, MaxMem=  1073741824 cpu:        10.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Apr 11 15:43:20 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-46666.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999476    0.030444    0.005429    0.009575 Ang=   3.71 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84516572271    
 Leave Link  401 at Mon Apr 11 15:43:27 2022, MaxMem=  1073741824 cpu:        96.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      741497 IEndB=      741497 NGot=  1073741824 MDV=  1073254624
 LenX=  1073254624 LenY=  1073016968
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19660800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2522.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.97D-15 for   1843    198.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2522.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.51D-09 for   2073   2050.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.00D-15 for    478.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.81D-15 for   2328    609.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    673.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.09D-16 for   2305    586.
 E= -2902.18971534116    
 DIIS: error= 3.49D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.18971534116     IErMin= 1 ErrMin= 3.49D-02
 ErrMax= 3.49D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D+00 BMatP= 2.08D+00
 IDIUse=3 WtCom= 6.51D-01 WtEn= 3.49D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.20D-02 MaxDP=1.59D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.98D-02    CP:  1.20D+00
 E= -2899.92580852951     Delta-E=        2.263906811652 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.46D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2902.18971534116     IErMin= 1 ErrMin= 3.49D-02
 ErrMax= 5.46D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D+01 BMatP= 2.08D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.902D+00 0.980D-01
 Coeff:      0.902D+00 0.980D-01
 Gap=     0.124 Goal=   None    Shift=    0.000
 Gap=     0.510 Goal=   None    Shift=    0.000
 RMSDP=1.26D-01 MaxDP=2.16D+01 DE= 2.26D+00 OVMax= 5.15D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.05D-02    CP:  1.08D+00 -2.49D-02
 E= -2902.23739531765     Delta-E=       -2.311586788142 Rises=F Damp=F
 DIIS: error= 1.28D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.23739531765     IErMin= 3 ErrMin= 1.28D-02
 ErrMax= 1.28D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.60D-01 BMatP= 2.08D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.676D-01 0.139D+00 0.793D+00
 Coeff:      0.676D-01 0.139D+00 0.793D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.94D-02 MaxDP=4.46D+00 DE=-2.31D+00 OVMax= 6.23D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.03D-03    CP:  9.25D-01  1.08D-01  3.26D-01
 E= -2902.31450783828     Delta-E=       -0.077112520631 Rises=F Damp=F
 DIIS: error= 1.38D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31450783828     IErMin= 4 ErrMin= 1.38D-03
 ErrMax= 1.38D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-02 BMatP= 7.60D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-02 0.127D-01 0.108D+00 0.880D+00
 Coeff:     -0.115D-02 0.127D-01 0.108D+00 0.880D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.29D-03 MaxDP=4.43D-01 DE=-7.71D-02 OVMax= 2.47D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.51D-03    CP:  9.07D-01  1.12D-01  2.84D-01  1.05D+00
 E= -2902.31684610647     Delta-E=       -0.002338268192 Rises=F Damp=F
 DIIS: error= 8.55D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31684610647     IErMin= 5 ErrMin= 8.55D-04
 ErrMax= 8.55D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.67D-03 BMatP= 1.27D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-02-0.188D-02 0.324D-01 0.365D+00 0.607D+00
 Coeff:     -0.183D-02-0.188D-02 0.324D-01 0.365D+00 0.607D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.90D-04 MaxDP=1.78D-01 DE=-2.34D-03 OVMax= 9.88D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.59D-04    CP:  9.13D-01  1.07D-01  3.03D-01  1.03D+00  8.78D-01
 E= -2902.31795043069     Delta-E=       -0.001104324218 Rises=F Damp=F
 DIIS: error= 4.19D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31795043069     IErMin= 6 ErrMin= 4.19D-04
 ErrMax= 4.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-03 BMatP= 5.67D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.942D-03-0.187D-02 0.234D-01 0.339D-01 0.216D+00 0.730D+00
 Coeff:     -0.942D-03-0.187D-02 0.234D-01 0.339D-01 0.216D+00 0.730D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.09D-03 MaxDP=2.62D-01 DE=-1.10D-03 OVMax= 4.47D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.63D-04    CP:  9.22D-01  9.96D-02  3.32D-01  9.77D-01  8.22D-01
                    CP:  1.15D+00
 E= -2902.31817865875     Delta-E=       -0.000228228059 Rises=F Damp=F
 DIIS: error= 1.78D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31817865875     IErMin= 7 ErrMin= 1.78D-04
 ErrMax= 1.78D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-04 BMatP= 1.20D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03-0.642D-03 0.887D-02-0.655D-01-0.587D-01 0.249D+00
 Coeff-Com:  0.867D+00
 Coeff:     -0.129D-03-0.642D-03 0.887D-02-0.655D-01-0.587D-01 0.249D+00
 Coeff:      0.867D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.35D-04 MaxDP=1.36D-01 DE=-2.28D-04 OVMax= 5.35D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.75D-04    CP:  9.25D-01  9.57D-02  3.52D-01  9.49D-01  8.34D-01
                    CP:  1.31D+00  1.40D+00
 E= -2902.31824939967     Delta-E=       -0.000070740923 Rises=F Damp=F
 DIIS: error= 6.63D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31824939967     IErMin= 8 ErrMin= 6.63D-05
 ErrMax= 6.63D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-05 BMatP= 2.03D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.972D-04 0.695D-04-0.963D-03-0.169D-01-0.525D-01-0.105D+00
 Coeff-Com:  0.246D+00 0.929D+00
 Coeff:      0.972D-04 0.695D-04-0.963D-03-0.169D-01-0.525D-01-0.105D+00
 Coeff:      0.246D+00 0.929D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.62D-04 MaxDP=4.09D-02 DE=-7.07D-05 OVMax= 3.20D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.18D-05    CP:  9.26D-01  9.51D-02  3.57D-01  9.37D-01  8.36D-01
                    CP:  1.38D+00  1.65D+00  1.36D+00
 E= -2902.31826664703     Delta-E=       -0.000017247355 Rises=F Damp=F
 DIIS: error= 4.39D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31826664703     IErMin= 9 ErrMin= 4.39D-05
 ErrMax= 4.39D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.42D-06 BMatP= 2.42D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.589D-04 0.101D-03-0.793D-03 0.195D-02-0.108D-01-0.763D-01
 Coeff-Com: -0.251D-01 0.334D+00 0.777D+00
 Coeff:      0.589D-04 0.101D-03-0.793D-03 0.195D-02-0.108D-01-0.763D-01
 Coeff:     -0.251D-01 0.334D+00 0.777D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.57D-05 MaxDP=2.05D-02 DE=-1.72D-05 OVMax= 1.11D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.94D-05    CP:  9.26D-01  9.48D-02  3.60D-01  9.32D-01  8.38D-01
                    CP:  1.40D+00  1.75D+00  1.57D+00  1.33D+00
 E= -2902.31827119614     Delta-E=       -0.000004549113 Rises=F Damp=F
 DIIS: error= 3.63D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31827119614     IErMin=10 ErrMin= 3.63D-05
 ErrMax= 3.63D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-06 BMatP= 6.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-05-0.961D-06 0.558D-03 0.377D-02 0.110D-01 0.677D-02
 Coeff-Com: -0.725D-01-0.168D+00 0.183D+00 0.103D+01
 Coeff:     -0.252D-05-0.961D-06 0.558D-03 0.377D-02 0.110D-01 0.677D-02
 Coeff:     -0.725D-01-0.168D+00 0.183D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.06D-05 MaxDP=1.41D-02 DE=-4.55D-06 OVMax= 1.19D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.40D-05    CP:  9.26D-01  9.47D-02  3.62D-01  9.27D-01  8.41D-01
                    CP:  1.41D+00  1.81D+00  1.76D+00  1.64D+00  1.44D+00
 E= -2902.31827453491     Delta-E=       -0.000003338772 Rises=F Damp=F
 DIIS: error= 2.75D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31827453491     IErMin=11 ErrMin= 2.75D-05
 ErrMax= 2.75D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-06 BMatP= 2.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-04-0.370D-04 0.424D-03 0.306D-03 0.569D-02 0.250D-01
 Coeff-Com: -0.785D-02-0.134D+00-0.201D+00 0.222D+00 0.109D+01
 Coeff:     -0.233D-04-0.370D-04 0.424D-03 0.306D-03 0.569D-02 0.250D-01
 Coeff:     -0.785D-02-0.134D+00-0.201D+00 0.222D+00 0.109D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.52D-05 MaxDP=6.71D-03 DE=-3.34D-06 OVMax= 1.14D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  9.26D-01  9.49D-02  3.62D-01  9.26D-01  8.43D-01
                    CP:  1.41D+00  1.81D+00  1.87D+00  1.79D+00  1.71D+00
                    CP:  1.87D+00
 E= -2902.31827702233     Delta-E=       -0.000002487417 Rises=F Damp=F
 DIIS: error= 2.23D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31827702233     IErMin=12 ErrMin= 2.23D-05
 ErrMax= 2.23D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.62D-07 BMatP= 1.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.560D-05 0.219D-05-0.503D-03-0.318D-02-0.856D-02 0.170D-02
 Coeff-Com:  0.628D-01 0.111D+00-0.213D+00-0.835D+00 0.296D+00 0.159D+01
 Coeff:     -0.560D-05 0.219D-05-0.503D-03-0.318D-02-0.856D-02 0.170D-02
 Coeff:      0.628D-01 0.111D+00-0.213D+00-0.835D+00 0.296D+00 0.159D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.52D-05 MaxDP=7.38D-03 DE=-2.49D-06 OVMax= 1.88D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  9.25D-01  9.51D-02  3.63D-01  9.26D-01  8.47D-01
                    CP:  1.40D+00  1.80D+00  1.97D+00  1.82D+00  2.02D+00
                    CP:  3.00D+00  2.84D+00
 E= -2902.31828009704     Delta-E=       -0.000003074711 Rises=F Damp=F
 DIIS: error= 1.40D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31828009704     IErMin=13 ErrMin= 1.40D-05
 ErrMax= 1.40D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.24D-07 BMatP= 7.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-04 0.235D-04-0.808D-03-0.177D-02-0.840D-02-0.160D-01
 Coeff-Com:  0.423D-01 0.153D+00 0.368D-01-0.632D+00-0.665D+00 0.884D+00
 Coeff-Com:  0.121D+01
 Coeff:      0.111D-04 0.235D-04-0.808D-03-0.177D-02-0.840D-02-0.160D-01
 Coeff:      0.423D-01 0.153D+00 0.368D-01-0.632D+00-0.665D+00 0.884D+00
 Coeff:      0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.37D-05 MaxDP=7.52D-03 DE=-3.07D-06 OVMax= 1.83D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.55D-05    CP:  9.25D-01  9.52D-02  3.62D-01  9.27D-01  8.50D-01
                    CP:  1.39D+00  1.77D+00  2.04D+00  1.75D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2902.31828182731     Delta-E=       -0.000001730270 Rises=F Damp=F
 DIIS: error= 6.22D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31828182731     IErMin=14 ErrMin= 6.22D-06
 ErrMax= 6.22D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-07 BMatP= 4.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.830D-05 0.692D-05-0.205D-03 0.499D-03 0.182D-03-0.692D-02
 Coeff-Com: -0.811D-02 0.114D-01 0.103D+00 0.818D-01-0.377D+00-0.292D+00
 Coeff-Com:  0.472D+00 0.102D+01
 Coeff:      0.830D-05 0.692D-05-0.205D-03 0.499D-03 0.182D-03-0.692D-02
 Coeff:     -0.811D-02 0.114D-01 0.103D+00 0.818D-01-0.377D+00-0.292D+00
 Coeff:      0.472D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.84D-05 MaxDP=6.50D-03 DE=-1.73D-06 OVMax= 8.89D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  9.25D-01  9.53D-02  3.62D-01  9.28D-01  8.53D-01
                    CP:  1.39D+00  1.75D+00  2.07D+00  1.67D+00  2.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.61D+00
 E= -2902.31828218488     Delta-E=       -0.000000357569 Rises=F Damp=F
 DIIS: error= 1.93D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.31828218488     IErMin=15 ErrMin= 1.93D-06
 ErrMax= 1.93D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.19D-08 BMatP= 1.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.324D-06-0.218D-05 0.229D-03 0.484D-03 0.226D-02 0.287D-02
 Coeff-Com: -0.137D-01-0.412D-01 0.913D-02 0.193D+00 0.123D+00-0.319D+00
 Coeff-Com: -0.256D+00 0.226D+00 0.107D+01
 Coeff:      0.324D-06-0.218D-05 0.229D-03 0.484D-03 0.226D-02 0.287D-02
 Coeff:     -0.137D-01-0.412D-01 0.913D-02 0.193D+00 0.123D+00-0.319D+00
 Coeff:     -0.256D+00 0.226D+00 0.107D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=3.03D-03 DE=-3.58D-07 OVMax= 3.37D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.87D-06    CP:  9.25D-01  9.54D-02  3.62D-01  9.28D-01  8.54D-01
                    CP:  1.39D+00  1.75D+00  2.09D+00  1.65D+00  2.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.85D+00  1.37D+00
 E= -2902.31828223157     Delta-E=       -0.000000046693 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31828223157     IErMin=16 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.20D-09 BMatP= 2.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-05-0.157D-05 0.717D-04-0.347D-04 0.166D-03 0.106D-02
 Coeff-Com: -0.519D-03-0.500D-02-0.126D-01 0.850D-02 0.621D-01 0.290D-02
 Coeff-Com: -0.815D-01-0.110D+00 0.795D-01 0.106D+01
 Coeff:     -0.116D-05-0.157D-05 0.717D-04-0.347D-04 0.166D-03 0.106D-02
 Coeff:     -0.519D-03-0.500D-02-0.126D-01 0.850D-02 0.621D-01 0.290D-02
 Coeff:     -0.815D-01-0.110D+00 0.795D-01 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=3.07D-04 DE=-4.67D-08 OVMax= 8.50D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.85D-07    CP:  9.25D-01  9.54D-02  3.62D-01  9.28D-01  8.54D-01
                    CP:  1.39D+00  1.75D+00  2.09D+00  1.65D+00  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.88D+00  1.43D+00
                    CP:  1.28D+00
 E= -2902.31828223748     Delta-E=       -0.000000005903 Rises=F Damp=F
 DIIS: error= 9.32D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.31828223748     IErMin=17 ErrMin= 9.32D-07
 ErrMax= 9.32D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-09 BMatP= 4.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-06 0.718D-06-0.504D-04-0.104D-03-0.526D-03-0.580D-03
 Coeff-Com:  0.337D-02 0.100D-01-0.234D-02-0.465D-01-0.275D-01 0.773D-01
 Coeff-Com:  0.573D-01-0.605D-01-0.260D+00 0.792D-01 0.117D+01
 Coeff:     -0.315D-06 0.718D-06-0.504D-04-0.104D-03-0.526D-03-0.580D-03
 Coeff:      0.337D-02 0.100D-01-0.234D-02-0.465D-01-0.275D-01 0.773D-01
 Coeff:      0.573D-01-0.605D-01-0.260D+00 0.792D-01 0.117D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.25D-06 MaxDP=6.31D-04 DE=-5.90D-09 OVMax= 5.28D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.95D-07    CP:  9.25D-01  9.54D-02  3.62D-01  9.28D-01  8.54D-01
                    CP:  1.39D+00  1.75D+00  2.09D+00  1.66D+00  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.89D+00  1.44D+00
                    CP:  1.46D+00  1.66D+00
 E= -2902.31828224080     Delta-E=       -0.000000003327 Rises=F Damp=F
 DIIS: error= 7.66D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.31828224080     IErMin=18 ErrMin= 7.66D-07
 ErrMax= 7.66D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.21D-10 BMatP= 1.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-06 0.659D-06-0.497D-04-0.900D-05-0.230D-03-0.656D-03
 Coeff-Com:  0.128D-02 0.544D-02 0.463D-02-0.193D-01-0.332D-01 0.245D-01
 Coeff-Com:  0.494D-01 0.245D-01-0.109D+00-0.401D+00 0.395D+00 0.106D+01
 Coeff:      0.264D-06 0.659D-06-0.497D-04-0.900D-05-0.230D-03-0.656D-03
 Coeff:      0.128D-02 0.544D-02 0.463D-02-0.193D-01-0.332D-01 0.245D-01
 Coeff:      0.494D-01 0.245D-01-0.109D+00-0.401D+00 0.395D+00 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=5.35D-04 DE=-3.33D-09 OVMax= 4.18D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.89D-07    CP:  9.25D-01  9.54D-02  3.62D-01  9.28D-01  8.55D-01
                    CP:  1.39D+00  1.75D+00  2.10D+00  1.67D+00  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.89D+00  1.44D+00
                    CP:  1.54D+00  2.19D+00  1.78D+00
 E= -2902.31828224305     Delta-E=       -0.000000002245 Rises=F Damp=F
 DIIS: error= 5.86D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.31828224305     IErMin=19 ErrMin= 5.86D-07
 ErrMax= 5.86D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.10D-10 BMatP= 9.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-06-0.119D-06 0.298D-04 0.468D-04 0.280D-03 0.264D-03
 Coeff-Com: -0.193D-02-0.559D-02 0.145D-02 0.247D-01 0.162D-01-0.425D-01
 Coeff-Com: -0.323D-01 0.340D-01 0.150D+00-0.606D-01-0.665D+00 0.284D-01
 Coeff-Com:  0.155D+01
 Coeff:      0.273D-06-0.119D-06 0.298D-04 0.468D-04 0.280D-03 0.264D-03
 Coeff:     -0.193D-02-0.559D-02 0.145D-02 0.247D-01 0.162D-01-0.425D-01
 Coeff:     -0.323D-01 0.340D-01 0.150D+00-0.606D-01-0.665D+00 0.284D-01
 Coeff:      0.155D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=3.40D-04 DE=-2.24D-09 OVMax= 5.08D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.97D-07    CP:  9.25D-01  9.54D-02  3.62D-01  9.28D-01  8.55D-01
                    CP:  1.39D+00  1.75D+00  2.10D+00  1.67D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.89D+00  1.45D+00
                    CP:  1.61D+00  2.66D+00  2.59D+00  2.07D+00
 E= -2902.31828224490     Delta-E=       -0.000000001855 Rises=F Damp=F
 DIIS: error= 4.27D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31828224490     IErMin=20 ErrMin= 4.27D-07
 ErrMax= 4.27D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.49D-10 BMatP= 5.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.845D-07-0.399D-06 0.336D-04 0.732D-05 0.143D-03 0.388D-03
 Coeff-Com: -0.849D-03-0.340D-02-0.254D-02 0.129D-01 0.207D-01-0.176D-01
 Coeff-Com: -0.309D-01-0.132D-01 0.727D-01 0.256D+00-0.309D+00-0.646D+00
 Coeff-Com:  0.109D+00 0.155D+01
 Coeff:     -0.845D-07-0.399D-06 0.336D-04 0.732D-05 0.143D-03 0.388D-03
 Coeff:     -0.849D-03-0.340D-02-0.254D-02 0.129D-01 0.207D-01-0.176D-01
 Coeff:     -0.309D-01-0.132D-01 0.727D-01 0.256D+00-0.309D+00-0.646D+00
 Coeff:      0.109D+00 0.155D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=3.70D-04 DE=-1.86D-09 OVMax= 4.96D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.31828224580     Delta-E=       -0.000000000896 Rises=F Damp=F
 DIIS: error= 2.31D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31828224580     IErMin=20 ErrMin= 2.31D-07
 ErrMax= 2.31D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.73D-11 BMatP= 2.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-06-0.669D-05-0.182D-04-0.104D-03-0.388D-04 0.807D-03
 Coeff-Com:  0.212D-02-0.122D-02-0.973D-02-0.378D-02 0.177D-01 0.983D-02
 Coeff-Com: -0.208D-01-0.650D-01 0.101D+00 0.276D+00-0.147D+00-0.839D+00
 Coeff-Com:  0.329D+00 0.135D+01
 Coeff:     -0.143D-06-0.669D-05-0.182D-04-0.104D-03-0.388D-04 0.807D-03
 Coeff:      0.212D-02-0.122D-02-0.973D-02-0.378D-02 0.177D-01 0.983D-02
 Coeff:     -0.208D-01-0.650D-01 0.101D+00 0.276D+00-0.147D+00-0.839D+00
 Coeff:      0.329D+00 0.135D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=2.75D-04 DE=-8.96D-10 OVMax= 3.71D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.41D-07    CP:  1.00D+00
 E= -2902.31828224628     Delta-E=       -0.000000000480 Rises=F Damp=F
 DIIS: error= 9.30D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31828224628     IErMin=20 ErrMin= 9.30D-08
 ErrMax= 9.30D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.56D-11 BMatP= 9.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04-0.342D-05-0.402D-04-0.901D-04 0.314D-03 0.104D-02
 Coeff-Com:  0.582D-03-0.434D-02-0.557D-02 0.633D-02 0.862D-02 0.208D-02
 Coeff-Com: -0.259D-01-0.641D-01 0.115D+00 0.185D+00-0.126D+00-0.432D+00
 Coeff-Com:  0.132D+00 0.121D+01
 Coeff:     -0.103D-04-0.342D-05-0.402D-04-0.901D-04 0.314D-03 0.104D-02
 Coeff:      0.582D-03-0.434D-02-0.557D-02 0.633D-02 0.862D-02 0.208D-02
 Coeff:     -0.259D-01-0.641D-01 0.115D+00 0.185D+00-0.126D+00-0.432D+00
 Coeff:      0.132D+00 0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.09D-07 MaxDP=5.83D-05 DE=-4.80D-10 OVMax= 1.41D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.88D-08    CP:  1.00D+00  1.32D+00
 E= -2902.31828224639     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 3.61D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31828224639     IErMin=20 ErrMin= 3.61D-08
 ErrMax= 3.61D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.24D-12 BMatP= 2.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.414D-05 0.265D-04 0.848D-05-0.202D-03-0.552D-03 0.364D-03
 Coeff-Com:  0.222D-02 0.659D-03-0.419D-02-0.219D-02 0.681D-02 0.167D-01
 Coeff-Com: -0.463D-01-0.630D-01 0.934D-01 0.244D+00-0.231D+00-0.416D+00
 Coeff-Com:  0.399D+00 0.100D+01
 Coeff:      0.414D-05 0.265D-04 0.848D-05-0.202D-03-0.552D-03 0.364D-03
 Coeff:      0.222D-02 0.659D-03-0.419D-02-0.219D-02 0.681D-02 0.167D-01
 Coeff:     -0.463D-01-0.630D-01 0.934D-01 0.244D+00-0.231D+00-0.416D+00
 Coeff:      0.399D+00 0.100D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=3.67D-05 DE=-1.11D-10 OVMax= 5.38D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.51D-08    CP:  1.00D+00  1.46D+00  1.30D+00
 E= -2902.31828224646     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 1.63D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31828224646     IErMin=20 ErrMin= 1.63D-08
 ErrMax= 1.63D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-12 BMatP= 8.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-05-0.370D-05-0.533D-04-0.110D-03 0.805D-04 0.585D-03
 Coeff-Com:  0.948D-04-0.113D-02-0.485D-03 0.164D-02 0.532D-02-0.828D-02
 Coeff-Com: -0.276D-01 0.534D-02 0.896D-01 0.215D-02-0.158D+00-0.144D+00
 Coeff-Com:  0.339D+00 0.896D+00
 Coeff:      0.227D-05-0.370D-05-0.533D-04-0.110D-03 0.805D-04 0.585D-03
 Coeff:      0.948D-04-0.113D-02-0.485D-03 0.164D-02 0.532D-02-0.828D-02
 Coeff:     -0.276D-01 0.534D-02 0.896D-01 0.215D-02-0.158D+00-0.144D+00
 Coeff:      0.339D+00 0.896D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.98D-08 MaxDP=1.66D-05 DE=-7.09D-11 OVMax= 1.64D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.31D-08    CP:  1.00D+00  1.52D+00  1.34D+00  1.28D+00
 E= -2902.31828224647     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 8.63D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31828224647     IErMin=20 ErrMin= 8.63D-09
 ErrMax= 8.63D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.79D-13 BMatP= 1.87D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.643D-06-0.102D-05 0.174D-04 0.507D-05-0.282D-04-0.132D-03
 Coeff-Com:  0.858D-04 0.281D-03-0.269D-03-0.105D-02 0.313D-02 0.350D-02
 Coeff-Com: -0.947D-02-0.174D-01 0.301D-01 0.330D-01-0.817D-01-0.103D+00
 Coeff-Com:  0.142D+00 0.100D+01
 Coeff:     -0.643D-06-0.102D-05 0.174D-04 0.507D-05-0.282D-04-0.132D-03
 Coeff:      0.858D-04 0.281D-03-0.269D-03-0.105D-02 0.313D-02 0.350D-02
 Coeff:     -0.947D-02-0.174D-01 0.301D-01 0.330D-01-0.817D-01-0.103D+00
 Coeff:      0.142D+00 0.100D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.86D-08 MaxDP=4.29D-06 DE=-1.46D-11 OVMax= 4.03D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00  1.53D+00  1.31D+00  1.47D+00  1.27D+00
 E= -2902.31828224633     Delta-E=        0.000000000149 Rises=F Damp=F
 DIIS: error= 6.92D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.31828224647     IErMin=20 ErrMin= 6.92D-09
 ErrMax= 6.92D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.02D-14 BMatP= 2.79D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-04 0.330D-04-0.102D-04-0.130D-03-0.492D-04 0.247D-03
 Coeff-Com:  0.161D-03-0.454D-03-0.137D-02 0.284D-02 0.690D-02-0.460D-02
 Coeff-Com: -0.240D-01 0.968D-02 0.421D-01 0.307D-02-0.969D-01-0.137D+00
 Coeff-Com:  0.274D+00 0.925D+00
 Coeff:      0.116D-04 0.330D-04-0.102D-04-0.130D-03-0.492D-04 0.247D-03
 Coeff:      0.161D-03-0.454D-03-0.137D-02 0.284D-02 0.690D-02-0.460D-02
 Coeff:     -0.240D-01 0.968D-02 0.421D-01 0.307D-02-0.969D-01-0.137D+00
 Coeff:      0.274D+00 0.925D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.69D-09 MaxDP=1.43D-06 DE= 1.49D-10 OVMax= 1.65D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.84D-09    CP:  1.00D+00  1.53D+00  1.29D+00  1.48D+00  1.36D+00
                    CP:  1.27D+00
 E= -2902.31828224632     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 5.80D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.31828224647     IErMin=20 ErrMin= 5.80D-09
 ErrMax= 5.80D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.67D-14 BMatP= 9.02D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.442D-05-0.110D-05 0.170D-05 0.242D-04-0.705D-05-0.543D-04
 Coeff-Com:  0.555D-04 0.229D-03-0.771D-03-0.725D-03 0.191D-02 0.391D-02
 Coeff-Com: -0.549D-02-0.821D-02 0.142D-01 0.230D-01-0.119D-01-0.196D+00
 Coeff-Com: -0.687D-01 0.125D+01
 Coeff:     -0.442D-05-0.110D-05 0.170D-05 0.242D-04-0.705D-05-0.543D-04
 Coeff:      0.555D-04 0.229D-03-0.771D-03-0.725D-03 0.191D-02 0.391D-02
 Coeff:     -0.549D-02-0.821D-02 0.142D-01 0.230D-01-0.119D-01-0.196D+00
 Coeff:     -0.687D-01 0.125D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.73D-09 MaxDP=9.60D-07 DE= 7.28D-12 OVMax= 1.89D-07

 Error on total polarization charges =  0.01547
 SCF Done:  E(UBHandHLYP) =  -2902.31828225     A.U. after   27 cycles
            NFock= 27  Conv=0.47D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892783833266D+03 PE=-1.119713198619D+04 EE= 3.234492155300D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Apr 11 15:50:37 2022, MaxMem=  1073741824 cpu:      6843.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.96814576D+02


 **** Warning!!: The largest beta MO coefficient is  0.98072059D+02

 Leave Link  801 at Mon Apr 11 15:50:37 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Mon Apr 11 15:50:38 2022, MaxMem=  1073741824 cpu:        12.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Apr 11 15:50:39 2022, MaxMem=  1073741824 cpu:         1.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Apr 11 15:59:19 2022, MaxMem=  1073741824 cpu:      8268.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.49D+02 3.10D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.16D+01 6.96D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.21D-01 1.74D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.82D-03 5.46D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.06D-05 5.95D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 4.68D-07 4.96D-05.
    105 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.43D-09 3.87D-06.
     38 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 4.18D-11 4.43D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 3.35D-13 2.95D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 5.76D-15 3.18D-09.
      3 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 4.04D-15 4.49D-09.
      1 vectors produced by pass 11 Test12= 6.73D-14 1.00D-09 XBig12= 3.07D-15 3.15D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   801 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      204.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Apr 11 16:43:16 2022, MaxMem=  1073741824 cpu:     42123.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Mon Apr 11 16:43:29 2022, MaxMem=  1073741824 cpu:       216.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Apr 11 16:43:30 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Apr 11 16:50:05 2022, MaxMem=  1073741824 cpu:      6322.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.50536373D+00-5.67050689D+00-2.22457185D+00
 Polarizability= 2.22599451D+02-1.79409541D+00 2.05147505D+02
                -3.37953459D-01 2.52439532D+00 1.87164141D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000197696    0.001684031    0.001193942
      2        6          -0.001919572   -0.000864147   -0.000708968
      3        6          -0.000094690    0.000065480   -0.002976018
      4        1           0.000254387    0.000132733    0.000152063
      5        1          -0.000129064    0.000047641    0.000342354
      6        6          -0.001868638   -0.001205764    0.001141613
      7        1          -0.000693267    0.000033834   -0.000492473
      8        1           0.000012827   -0.000071871   -0.000111610
      9        7           0.003843807    0.000180497   -0.000226430
     10        1          -0.000212708    0.000479224    0.000175843
     11        1          -0.000010091   -0.000854525    0.000103200
     12        1          -0.000698222   -0.000378170    0.000595766
     13        6           0.000909255   -0.000701566   -0.000831024
     14        1           0.000065523    0.000024525    0.000222718
     15        8          -0.002840581    0.001078915    0.001190540
     16        8           0.001050289   -0.000151968    0.000716564
     17        1           0.001047987    0.000087696    0.000307324
     18        6          -0.000144395    0.000189182    0.000093989
     19        6          -0.000062736    0.000015023    0.000041146
     20        6           0.000020725    0.000044381    0.000026705
     21        1          -0.000016511   -0.000018817    0.000014023
     22        1          -0.000011724   -0.000072508    0.000008579
     23        6          -0.000020767   -0.000140472   -0.000084248
     24        1          -0.000028272    0.000084570   -0.000097114
     25        1           0.000095527   -0.000028628    0.000038069
     26        6          -0.000245489   -0.000280039   -0.000201978
     27        7           0.000219904    0.000011703    0.000193018
     28        1           0.000170095   -0.000013882   -0.000071569
     29        1           0.000029241   -0.000010387   -0.000130067
     30        1           0.000080146   -0.000337749   -0.000044960
     31        8           0.000134717    0.000193073    0.000136425
     32        8           0.000165643    0.000165635   -0.000019338
     33        1           0.000039279    0.000027812   -0.000028272
     34       29           0.000764629    0.000211642   -0.000656953
     35       17          -0.000605598    0.000307062   -0.000236590
     36        1           0.000500649    0.000065837    0.000223733
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003843807 RMS     0.000747680
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Apr 11 16:50:06 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002718201 RMS     0.000454084
 Search for a local minimum.
 Step number   4 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .45408D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.59D-04 DEPred=-9.05D-04 R=-3.97D-01
 Trust test=-3.97D-01 RLast= 1.31D+00 DXMaxT set to 4.24D-01
 ITU= -1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.62605.
 Iteration  1 RMS(Cart)=  0.11008340 RMS(Int)=  0.00380181
 Iteration  2 RMS(Cart)=  0.00680197 RMS(Int)=  0.00054839
 Iteration  3 RMS(Cart)=  0.00001771 RMS(Int)=  0.00054828
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00054828
 ITry= 1 IFail=0 DXMaxC= 6.30D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89107   0.00002  -0.01157   0.00000  -0.01229   2.87878
    R2        2.88054  -0.00052  -0.00322   0.00000  -0.00405   2.87649
    R3        2.05483  -0.00023  -0.00011   0.00000  -0.00011   2.05471
    R4        2.04758   0.00006   0.00019   0.00000   0.00019   2.04777
    R5        2.85100  -0.00029  -0.00467   0.00000  -0.00411   2.84688
    R6        2.04591   0.00033   0.00165   0.00000   0.00165   2.04756
    R7        2.04365   0.00001  -0.00147   0.00000  -0.00147   2.04218
    R8        2.88243   0.00125   0.01223   0.00000   0.01223   2.89466
    R9        2.04772   0.00080   0.00058   0.00000   0.00058   2.04831
   R10        2.05137  -0.00013  -0.00068   0.00000  -0.00068   2.05069
   R11        2.78813   0.00143   0.00868   0.00000   0.01058   2.79871
   R12        2.86732  -0.00151  -0.00834   0.00000  -0.00827   2.85905
   R13        2.05472   0.00017  -0.00068   0.00000  -0.00068   2.05404
   R14        1.90534   0.00031  -0.00001   0.00000  -0.00001   1.90533
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   R17        2.45935  -0.00227   0.00071   0.00000   0.00071   2.46006
   R18        3.80057   0.00068  -0.00565   0.00000  -0.00649   3.79408
   R19        1.81507  -0.00056   0.00024   0.00000   0.00024   1.81531
   R20        2.91937  -0.00011   0.00016   0.00000   0.00017   2.91953
   R21        2.80011   0.00001   0.00043   0.00000   0.00042   2.80053
   R22        2.04899  -0.00014  -0.00013   0.00000  -0.00013   2.04885
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   R25        2.04855   0.00000   0.00001   0.00000   0.00001   2.04855
   R26        2.04893  -0.00005  -0.00002   0.00000  -0.00002   2.04890
   R27        2.88086   0.00000   0.00047   0.00000   0.00047   2.88133
   R28        2.05211  -0.00003  -0.00003   0.00000  -0.00003   2.05208
   R29        2.04642   0.00001   0.00004   0.00000   0.00004   2.04646
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   R31        2.78252   0.00053  -0.00079   0.00000  -0.00079   2.78173
   R32        2.05973  -0.00012  -0.00031   0.00000  -0.00031   2.05942
   R33        2.29245  -0.00024  -0.00103   0.00000  -0.00103   2.29142
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    A2        1.93032  -0.00042   0.00038   0.00000   0.00060   1.93092
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   A24        1.84870  -0.00015   0.00883   0.00000   0.00924   1.85794
   A25        1.87526  -0.00066   0.00428   0.00000   0.00556   1.88083
   A26        1.88370   0.00016   0.00495   0.00000   0.00507   1.88878
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   A35        1.99431  -0.00171  -0.00219   0.00000  -0.00219   1.99212
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   A37        1.94167  -0.00001  -0.00106   0.00000  -0.00104   1.94063
   A38        1.98995  -0.00016  -0.00017   0.00000  -0.00017   1.98977
   A39        1.89328   0.00000   0.00092   0.00000   0.00092   1.89420
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   A41        1.89228   0.00009   0.00100   0.00000   0.00099   1.89327
   A42        1.84206   0.00005  -0.00066   0.00000  -0.00065   1.84142
   A43        1.93936  -0.00005   0.00069   0.00000   0.00068   1.94004
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   A48        1.78904  -0.00009  -0.00084   0.00000  -0.00084   1.78820
   A49        1.94002   0.00017   0.00000   0.00000   0.00000   1.94002
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   A53        1.88656  -0.00006   0.00019   0.00000   0.00019   1.88676
   A54        2.11039  -0.00013  -0.00043   0.00000  -0.00042   2.10997
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   A57        1.89958   0.00007   0.00180   0.00000   0.00180   1.90138
   A58        1.83916   0.00014   0.00136   0.00000   0.00136   1.84052
   A59        1.87811   0.00004   0.00110   0.00000   0.00110   1.87921
   A60        2.11353   0.00002   0.00181   0.00000   0.00181   2.11534
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   A62        2.16487   0.00019   0.00037   0.00000   0.00037   2.16525
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    D5        2.58689  -0.00013   0.08991   0.00000   0.08964   2.67653
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   D121      -1.71827   0.00026  -0.02386   0.00000  -0.02421  -1.74248
   D122      -1.27675  -0.00020   0.00706   0.00000   0.00745  -1.26930
   D123       2.27450   0.00017  -0.04255   0.00000  -0.04288   2.23161
   D124       3.05109  -0.00028   0.01011   0.00000   0.01043   3.06152
   D125       0.31915   0.00008  -0.03950   0.00000  -0.03990   0.27924
         Item               Value     Threshold  Converged?
 Maximum Force            0.002718     0.000450     NO 
 RMS     Force            0.000454     0.000300     NO 
 Maximum Displacement     0.629912     0.001800     NO 
 RMS     Displacement     0.109820     0.001200     NO 
 Predicted change in Energy=-2.230333D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Apr 11 16:50:06 2022, MaxMem=  1073741824 cpu:         4.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.398823    2.506260   -0.413667
      2          6           0       -1.021971    2.149789    0.132141
      3          6           0       -3.350973    1.849136    0.575582
      4          1           0       -2.535351    2.091610   -1.409491
      5          1           0       -2.536231    3.579078   -0.480274
      6          6           0       -2.642285    0.526323    0.882678
      7          1           0       -4.356677    1.729773    0.189332
      8          1           0       -3.418099    2.423224    1.494022
      9          7           0       -1.193282    0.829058    0.836329
     10          1           0       -0.679462    2.881727    0.853930
     11          1           0       -0.286506    2.062890   -0.654879
     12          1           0       -0.871171    0.934035    1.785966
     13          6           0       -2.916777   -0.571836   -0.121164
     14          1           0       -2.910023    0.126452    1.857298
     15          8           0       -2.003684   -1.175067   -0.661928
     16          8           0       -4.141674   -0.911636   -0.401986
     17          1           0       -4.807685   -0.411405    0.076540
     18          6           0        2.203887   -0.109979    2.054716
     19          6           0        3.646017    0.420435    1.894110
     20          6           0        3.782303    0.801614    0.402730
     21          1           0        4.373566   -0.335560    2.166698
     22          1           0        3.806066    1.277757    2.538271
     23          6           0        2.334775    0.780131   -0.075824
     24          1           0        4.364912    0.062504   -0.139019
     25          1           0        4.244154    1.769652    0.253219
     26          6           0        2.006689    0.626747   -1.533383
     27          7           0        1.715479   -0.326043    0.672318
     28          1           0        1.567133    0.624977    2.534185
     29          1           0        2.134914   -1.037033    2.608655
     30          1           0        2.156968   -1.181315    0.351996
     31          8           0        0.985863    0.080237   -1.893333
     32          8           0        2.872592    1.174059   -2.349303
     33          1           0        2.572607    1.089114   -3.260720
     34         29           0       -0.171641   -0.808682    0.073194
     35         17           0        0.428468   -3.004101   -0.144852
     36          1           0        1.847667    1.703847    0.235841
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523384   0.000000
     3  C    1.522174   2.389829   0.000000
     4  H    1.087308   2.161095   2.159756   0.000000
     5  H    1.083632   2.170461   2.184339   1.753855   0.000000
     6  C    2.379062   2.413373   1.531790   2.777696   3.344877
     7  H    2.190829   3.361540   1.083917   2.450385   2.679986
     8  H    2.164508   2.769642   1.085180   3.052801   2.451843
     9  N    2.414296   1.506506   2.400870   2.904977   3.331601
    10  H    2.168866   1.083524   2.877619   3.031778   2.390395
    11  H    2.171784   1.080676   3.309182   2.372249   2.718562
    12  H    3.105479   2.058140   2.907208   3.784233   3.860638
    13  C    3.135045   3.325913   2.556381   2.983156   4.183762
    14  H    3.328978   3.261104   2.192002   3.830683   4.186238
    15  O    3.710786   3.556540   3.534462   3.393037   4.787327
    16  O    3.836623   4.403427   3.033596   3.551736   4.769706
    17  H    3.815191   4.571043   2.735159   3.692814   4.625311
    18  C    5.841452   4.382808   6.073091   6.269617   6.519512
    19  C    6.798279   5.280654   7.262064   7.205270   7.337228
    20  C    6.463641   4.997184   7.211852   6.697835   6.958296
    21  H    7.784567   6.279188   8.183706   8.149442   8.371150
    22  H    6.980245   5.464416   7.443241   7.514037   7.391375
    23  C    5.049813   3.631385   5.821927   5.216970   5.632441
    24  H    7.196908   5.783493   7.952206   7.303766   7.752969
    25  H    6.716880   5.281215   7.602380   6.987843   7.055895
    26  C    4.918828   3.777090   5.886128   4.774023   5.519368
    27  N    5.111632   3.730304   5.514499   5.314934   5.886890
    28  H    5.287520   3.846859   5.433457   5.876560   5.886533
    29  H    6.499548   5.123952   6.523673   6.909796   7.257380
    30  H    5.910979   4.609798   6.290551   5.986044   6.736477
    31  O    4.419400   3.523775   5.294591   4.083953   5.161761
    32  O    5.771418   4.719876   6.909663   5.565159   6.207475
    33  H    5.901621   5.055445   7.098143   5.524787   6.327007
    34  Cu   4.023209   3.078812   4.174271   4.024571   5.014982
    35  Cl   6.199186   5.361258   6.193311   6.029080   7.227738
    36  H    4.370172   2.905932   5.211755   4.697693   4.821605
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.206391   0.000000
     8  H    2.138659   1.750434   0.000000
     9  N    1.481015   3.352157   2.814913   0.000000
    10  H    3.066175   3.910319   2.849574   2.116074   0.000000
    11  H    3.205436   4.170126   3.815035   2.137355   1.761083
    12  H    2.029533   3.915506   2.964752   1.008259   2.167706
    13  C    1.512943   2.732604   3.439554   2.418621   4.228886
    14  H    1.086952   2.728655   2.380184   2.117364   3.684248
    15  O    2.385026   3.833969   4.426781   2.630217   4.528682
    16  O    2.442592   2.715313   3.903806   3.640942   5.287139
    17  H    2.493621   2.191066   3.460538   3.896143   5.337721
    18  C    5.026324   7.064371   6.191786   3.729211   4.325031
    19  C    6.370004   8.286359   7.353432   4.970381   5.084260
    20  C    6.448370   8.194511   7.460987   4.994518   4.943461
    21  H    7.184269   9.186551   8.292975   5.840892   6.132486
    22  H    6.699767   8.506010   7.388580   5.300134   5.052691
    23  C    5.074867   6.763702   6.185445   3.644394   3.790353
    24  H    7.096464   8.885590   8.295486   5.694948   5.863418
    25  H    7.026032   8.601161   7.789536   5.548914   5.083263
    26  C    5.240267   6.684073   6.466903   3.987014   4.242594
    27  N    4.445322   6.428898   5.881096   3.134015   4.007307
    28  H    4.522876   6.466099   5.400757   3.247192   3.600467
    29  H    5.314575   7.459832   6.637149   4.207175   5.133853
    30  H    5.121570   7.136417   6.736341   3.937048   4.980519
    31  O    4.590064   5.966674   6.029813   3.572179   4.262524
    32  O    6.424884   7.682175   7.476921   5.176738   5.078771
    33  H    6.684278   7.767128   7.763760   5.570939   5.542540
    34  Cu   2.922599   4.896097   4.796192   2.075648   3.806119
    35  Cl   4.790536   6.739351   6.851120   4.276201   6.071906
    36  H    4.686644   6.204572   5.461576   3.220747   2.855839
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.752068   0.000000
    13  C    3.760978   3.176365   0.000000
    14  H    4.116269   2.194127   2.098086   0.000000
    15  O    3.665121   3.423899   1.220677   2.976895   0.000000
    16  O    4.875867   4.346243   1.301806   2.774700   2.169786
    17  H    5.205590   4.497608   1.907972   2.657350   2.998489
    18  C    4.273795   3.258554   5.582916   5.123177   5.120373
    19  C    4.965857   4.547578   6.936583   6.562731   6.402974
    20  C    4.389141   4.856512   6.858462   6.881776   6.206320
    21  H    5.952321   5.409630   7.644556   7.304782   7.026750
    22  H    5.249932   4.749806   7.462587   6.847998   7.071833
    23  C    2.975213   3.710531   5.422976   5.627802   4.794637
    24  H    5.089533   5.646389   7.309288   7.544140   6.508765
    25  H    4.630066   5.405009   7.543318   7.513682   6.967377
    26  C    2.844823   4.403929   5.260369   5.993419   4.482082
    27  N    3.387683   3.085250   4.706147   4.796269   4.041438
    28  H    3.959002   2.569178   5.346839   4.555395   5.119182
    29  H    5.111111   3.687611   5.760894   5.231598   5.276718
    30  H    4.184402   3.962398   5.132078   5.445234   4.282417
    31  O    2.661504   4.208895   4.335479   5.408077   3.468362
    32  O    3.693371   5.583353   6.444342   7.227144   5.669541
    33  H    3.989131   6.111686   6.538264   7.561749   5.729107
    34  Cu   2.964660   2.541652   2.762180   3.399447   2.007740
    35  Cl   5.142539   4.574499   4.136077   4.995447   3.086761
    36  H    2.340296   3.222977   5.292080   5.268103   4.891527
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960619   0.000000
    18  C    6.851583   7.291513   0.000000
    19  C    8.227673   8.686805   1.544951   0.000000
    20  C    8.146914   8.681342   2.459971   1.545343   0.000000
    21  H    8.912874   9.416468   2.184247   1.084048   2.180445
    22  H    8.752436   9.116474   2.174078   1.084233   2.188107
    23  C    6.701705   7.242769   2.312710   2.393611   1.524734
    24  H    8.566219   9.187360   3.084194   2.185987   1.085913
    25  H    8.828404   9.312572   3.307733   2.206961   1.082939
    26  C    6.438094   7.078510   3.668257   3.804954   2.632854
    27  N    5.983585   6.550870   1.481976   2.403535   2.369821
    28  H    6.600967   6.910311   1.084207   2.184786   3.079169
    29  H    6.962417   7.416380   1.082144   2.217706   3.310683
    30  H    6.349339   7.012490   2.012267   2.676001   2.564429
    31  O    5.431350   6.138999   4.136044   4.640785   3.689495
    32  O    7.572457   8.208840   4.635872   4.378663   2.922324
    33  H    7.566831   8.237570   5.461469   5.307694   3.868707
    34  Cu   3.999695   4.653035   3.171395   4.404654   4.281976
    35  Cl   5.032964   5.847083   4.045511   5.122249   5.102110
    36  H    6.566566   6.985225   2.593292   2.762438   2.141190
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750118   0.000000
    23  C    3.229603   3.040694   0.000000
    24  H    2.339842   2.992830   2.154167   0.000000
    25  H    2.847818   2.378097   2.175580   1.755787   0.000000
    26  C    4.496526   4.498882   1.501881   2.797113   3.082925
    27  N    3.049376   3.228701   1.472027   2.797987   3.310858
    28  H    2.988937   2.332158   2.724976   3.910238   3.698584
    29  H    2.387248   2.855864   3.247839   3.705615   4.227819
    30  H    2.986931   3.680538   2.015419   2.581317   3.615841
    31  O    5.304081   5.387645   2.369126   3.807349   4.251855
    32  O    4.992609   4.976998   2.369206   2.889279   3.001505
    33  H    5.893218   5.931721   3.208676   3.743168   3.950313
    34  Cu   5.026481   5.123670   2.971305   4.624318   5.116587
    35  Cl   5.294165   6.077963   4.237828   4.989959   6.124266
    36  H    3.777242   3.052550   1.089799   3.028374   2.397453
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420275   0.000000
    28  H    4.091250   2.095947   0.000000
    29  H    4.465545   2.104955   1.757896   0.000000
    30  H    2.616549   1.014400   2.893535   2.261374   0.000000
    31  O    1.212569   2.698142   4.498615   4.778756   2.829223
    32  O    1.309605   3.566429   5.084700   5.478545   3.654712
    33  H    1.875564   4.266864   5.899773   6.257927   4.287111
    34  Cu   3.063767   2.037918   3.336943   3.435245   2.374659
    35  Cl   4.195457   3.081584   4.652312   3.789870   2.560688
    36  H    2.077399   2.080490   2.554416   3.636644   2.904017
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.228027   0.000000
    33  H    2.324938   0.963269   0.000000
    34  Cu   2.448922   4.366590   4.716726   0.000000
    35  Cl   3.589013   5.318869   5.573184   2.286382   0.000000
    36  H    2.812864   2.830922   3.623448   3.227516   4.931919
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.34D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.467000   -2.482992    0.394238
      2          6           0       -1.077280   -2.154172   -0.136098
      3          6           0       -3.394688   -1.806148   -0.604907
      4          1           0       -2.606069   -2.066234    1.388829
      5          1           0       -2.626828   -3.552845    0.458473
      6          6           0       -2.656018   -0.497786   -0.903130
      7          1           0       -4.401964   -1.666659   -0.229656
      8          1           0       -3.463299   -2.378231   -1.524488
      9          7           0       -1.214041   -0.829837   -0.841076
     10          1           0       -0.741728   -2.892482   -0.854656
     11          1           0       -0.348924   -2.082640    0.659039
     12          1           0       -0.883676   -0.940772   -1.787194
     13          6           0       -2.919263    0.605132    0.098505
     14          1           0       -2.904846   -0.092014   -1.880319
     15          8           0       -2.000158    1.189432    0.649768
     16          8           0       -4.140050    0.969513    0.366099
     17          1           0       -4.810738    0.483150   -0.120128
     18          6           0        2.214667    0.040892   -2.021248
     19          6           0        3.643904   -0.518718   -1.845200
     20          6           0        3.755999   -0.903436   -0.352715
     21          1           0        4.389572    0.222540   -2.109161
     22          1           0        3.793650   -1.378736   -2.488244
     23          6           0        2.304017   -0.852910    0.109894
     24          1           0        4.347449   -0.176590    0.196003
     25          1           0        4.196477   -1.880716   -0.198901
     26          6           0        1.963060   -0.693749    1.563876
     27          7           0        1.715529    0.266011   -0.644137
     28          1           0        1.568485   -0.680740   -2.508282
     29          1           0        2.170589    0.969471   -2.575173
     30          1           0        2.170689    1.111980   -0.318293
     31          8           0        0.949604   -0.126879    1.913003
     32          8           0        2.808658   -1.258957    2.388841
     33          1           0        2.500428   -1.168476    3.296968
     34         29           0       -0.167919    0.786433   -0.065436
     35         17           0        0.474082    2.969120    0.160952
     36          1           0        1.801768   -1.766390   -0.207850
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4885222      0.2538406      0.2191826
 Leave Link  202 at Mon Apr 11 16:50:06 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2165.3647101434 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2562
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     194
 GePol: Fraction of low-weight points (<1% of avg)   =       7.57%
 GePol: Cavity surface area                          =    336.648 Ang**2
 GePol: Cavity volume                                =    368.928 Ang**3
 Leave Link  301 at Mon Apr 11 16:50:06 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.56D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  3.56D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   483   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Mon Apr 11 16:50:07 2022, MaxMem=  1073741824 cpu:        10.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Apr 11 16:50:07 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-46666.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999918    0.012121    0.002249    0.003469 Ang=   1.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999810   -0.018234   -0.003184   -0.006108 Ang=  -2.23 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.74D-01
 Max alpha theta=  7.510 degrees.
 Max  beta theta=  7.500 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Mon Apr 11 16:50:10 2022, MaxMem=  1073741824 cpu:        23.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      741497 IEndB=      741497 NGot=  1073741824 MDV=  1073254624
 LenX=  1073254624 LenY=  1073016968
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19691532.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for   2562.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.02D-15 for   2097    134.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for    302.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.89D-10 for   1825   1798.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.18D-14 for    782.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.67D-15 for   2166    794.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    792.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.79D-16 for   2155    321.
 E= -2902.31844693620    
 DIIS: error= 5.07D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.31844693620     IErMin= 1 ErrMin= 5.07D-03
 ErrMax= 5.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 2.49D-02
 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.07D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.785 Goal=   None    Shift=    0.000
 Gap=   225.555 Goal=   None    Shift=    0.000
 GapD=  103.785 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.19D-03 MaxDP=1.61D-01              OVMax= 3.75D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.59D-04    CP:  1.01D+00
 E= -2902.31879571091     Delta-E=       -0.000348774712 Rises=F Damp=F
 DIIS: error= 1.63D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.31879571091     IErMin= 2 ErrMin= 1.63D-04
 ErrMax= 1.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 2.49D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03
 Coeff-Com:  0.826D-02 0.992D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.824D-02 0.992D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.62D-04 MaxDP=5.89D-02 DE=-3.49D-04 OVMax= 2.22D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.79D-04    CP:  1.01D+00  1.08D+00
 E= -2902.31879491297     Delta-E=        0.000000797948 Rises=F Damp=F
 DIIS: error= 1.80D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2902.31879571091     IErMin= 2 ErrMin= 1.63D-04
 ErrMax= 1.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 1.47D-04
 IDIUse=3 WtCom= 4.27D-01 WtEn= 5.73D-01
 Coeff-Com: -0.126D-02 0.520D+00 0.481D+00
 Coeff-En:   0.000D+00 0.507D+00 0.493D+00
 Coeff:     -0.536D-03 0.513D+00 0.488D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.66D-04 MaxDP=3.71D-02 DE= 7.98D-07 OVMax= 1.25D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.27D-05    CP:  1.01D+00  1.07D+00  3.92D-01
 E= -2902.31882440612     Delta-E=       -0.000029493155 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31882440612     IErMin= 4 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.47D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.546D-03 0.140D+00 0.161D+00 0.700D+00
 Coeff:     -0.546D-03 0.140D+00 0.161D+00 0.700D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.93D-05 MaxDP=3.29D-03 DE=-2.95D-05 OVMax= 1.20D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  1.01D+00  1.07D+00  4.65D-01  8.79D-01
 E= -2902.31882459656     Delta-E=       -0.000000190444 Rises=F Damp=F
 DIIS: error= 9.14D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31882459656     IErMin= 5 ErrMin= 9.14D-06
 ErrMax= 9.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-07 BMatP= 1.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.496D-04-0.269D-01-0.468D-02 0.401D+00 0.631D+00
 Coeff:     -0.496D-04-0.269D-01-0.468D-02 0.401D+00 0.631D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.02D-05 MaxDP=4.38D-03 DE=-1.90D-07 OVMax= 5.40D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.95D-06    CP:  1.01D+00  1.07D+00  4.13D-01  1.00D+00  3.93D-01
 E= -2902.31882466002     Delta-E=       -0.000000063460 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31882466002     IErMin= 6 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-08 BMatP= 5.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-04-0.279D-01-0.181D-01 0.137D+00 0.331D+00 0.578D+00
 Coeff:      0.283D-04-0.279D-01-0.181D-01 0.137D+00 0.331D+00 0.578D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.72D-06 MaxDP=7.70D-04 DE=-6.35D-08 OVMax= 2.60D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.50D-07    CP:  1.01D+00  1.07D+00  4.22D-01  1.01D+00  5.53D-01
                    CP:  8.21D-01
 E= -2902.31882466919     Delta-E=       -0.000000009164 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31882466919     IErMin= 7 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 5.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-04-0.528D-02-0.412D-02 0.423D-02 0.381D-01 0.142D+00
 Coeff-Com:  0.825D+00
 Coeff:      0.113D-04-0.528D-02-0.412D-02 0.423D-02 0.381D-01 0.142D+00
 Coeff:      0.825D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.70D-07 MaxDP=1.48D-04 DE=-9.16D-09 OVMax= 2.22D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.41D-07    CP:  1.01D+00  1.07D+00  4.22D-01  1.01D+00  5.53D-01
                    CP:  8.17D-01  1.13D+00
 E= -2902.31882467109     Delta-E=       -0.000000001902 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31882467109     IErMin= 8 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 2.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-07 0.241D-02 0.131D-02-0.209D-01-0.393D-01-0.335D-01
 Coeff-Com:  0.358D+00 0.732D+00
 Coeff:      0.100D-07 0.241D-02 0.131D-02-0.209D-01-0.393D-01-0.335D-01
 Coeff:      0.358D+00 0.732D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.78D-07 MaxDP=7.42D-05 DE=-1.90D-09 OVMax= 2.01D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.08D-07    CP:  1.01D+00  1.07D+00  4.22D-01  1.01D+00  5.63D-01
                    CP:  8.05D-01  1.30D+00  1.29D+00
 E= -2902.31882467255     Delta-E=       -0.000000001462 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31882467255     IErMin= 9 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-10 BMatP= 1.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.485D-05 0.272D-02 0.203D-02-0.505D-02-0.247D-01-0.634D-01
 Coeff-Com: -0.307D+00 0.160D+00 0.124D+01
 Coeff:     -0.485D-05 0.272D-02 0.203D-02-0.505D-02-0.247D-01-0.634D-01
 Coeff:     -0.307D+00 0.160D+00 0.124D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.66D-07 MaxDP=8.82D-05 DE=-1.46D-09 OVMax= 3.41D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.47D-07    CP:  1.01D+00  1.07D+00  4.23D-01  1.01D+00  5.65D-01
                    CP:  8.01D-01  1.42D+00  1.66D+00  1.76D+00
 E= -2902.31882467466     Delta-E=       -0.000000002104 Rises=F Damp=F
 DIIS: error= 9.34D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31882467466     IErMin=10 ErrMin= 9.34D-07
 ErrMax= 9.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-10 BMatP= 8.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.837D-06-0.248D-02-0.132D-02 0.246D-01 0.447D-01 0.349D-01
 Coeff-Com: -0.484D+00-0.877D+00 0.140D+00 0.212D+01
 Coeff:     -0.837D-06-0.248D-02-0.132D-02 0.246D-01 0.447D-01 0.349D-01
 Coeff:     -0.484D+00-0.877D+00 0.140D+00 0.212D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.13D-06 MaxDP=4.84D-04 DE=-2.10D-09 OVMax= 7.77D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.35D-07    CP:  1.01D+00  1.07D+00  4.26D-01  1.02D+00  5.81D-01
                    CP:  7.15D-01  1.40D+00  2.50D+00  3.00D+00  3.00D+00
 E= -2902.31882467798     Delta-E=       -0.000000003329 Rises=F Damp=F
 DIIS: error= 5.14D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31882467798     IErMin=11 ErrMin= 5.14D-07
 ErrMax= 5.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 5.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.324D-05-0.363D-02-0.247D-02 0.177D-01 0.462D-01 0.660D-01
 Coeff-Com: -0.494D-01-0.638D+00-0.794D+00 0.122D+01 0.114D+01
 Coeff:      0.324D-05-0.363D-02-0.247D-02 0.177D-01 0.462D-01 0.660D-01
 Coeff:     -0.494D-01-0.638D+00-0.794D+00 0.122D+01 0.114D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.79D-06 MaxDP=4.20D-04 DE=-3.33D-09 OVMax= 6.46D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.01D-07    CP:  1.01D+00  1.07D+00  4.28D-01  1.02D+00  5.97D-01
                    CP:  6.20D-01  1.29D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.62D+00
 E= -2902.31882467896     Delta-E=       -0.000000000971 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31882467896     IErMin=12 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 2.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.887D-06-0.362D-03-0.328D-03-0.637D-03 0.226D-02 0.818D-02
 Coeff-Com:  0.778D-01 0.795D-02-0.202D+00-0.107D+00 0.247D+00 0.967D+00
 Coeff:      0.887D-06-0.362D-03-0.328D-03-0.637D-03 0.226D-02 0.818D-02
 Coeff:      0.778D-01 0.795D-02-0.202D+00-0.107D+00 0.247D+00 0.967D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.85D-07 MaxDP=1.05D-04 DE=-9.71D-10 OVMax= 1.39D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  1.01D+00  1.07D+00  4.29D-01  1.02D+00  5.99D-01
                    CP:  6.03D-01  1.19D+00  2.97D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.32D+00
 E= -2902.31882467904     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 4.61D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31882467904     IErMin=13 ErrMin= 4.61D-08
 ErrMax= 4.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-12 BMatP= 2.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.478D-06 0.770D-03 0.505D-03-0.448D-02-0.105D-01-0.128D-01
 Coeff-Com:  0.397D-01 0.156D+00 0.123D+00-0.331D+00-0.196D+00 0.354D+00
 Coeff-Com:  0.880D+00
 Coeff:     -0.478D-06 0.770D-03 0.505D-03-0.448D-02-0.105D-01-0.128D-01
 Coeff:      0.397D-01 0.156D+00 0.123D+00-0.331D+00-0.196D+00 0.354D+00
 Coeff:      0.880D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.74D-07 MaxDP=4.58D-05 DE=-8.91D-11 OVMax= 3.43D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.23D-08    CP:  1.01D+00  1.07D+00  4.29D-01  1.02D+00  5.99D-01
                    CP:  5.93D-01  1.13D+00  2.93D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.44D+00  1.81D+00
 E= -2902.31882467914     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 3.55D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31882467914     IErMin=14 ErrMin= 3.55D-08
 ErrMax= 3.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 8.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-06 0.139D-03 0.106D-03-0.426D-03-0.158D-02-0.267D-02
 Coeff-Com: -0.684D-02 0.151D-01 0.432D-01-0.190D-01-0.608D-01-0.974D-01
 Coeff-Com:  0.962D-01 0.103D+01
 Coeff:     -0.184D-06 0.139D-03 0.106D-03-0.426D-03-0.158D-02-0.267D-02
 Coeff:     -0.684D-02 0.151D-01 0.432D-01-0.190D-01-0.608D-01-0.974D-01
 Coeff:      0.962D-01 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.42D-08 MaxDP=1.71D-05 DE=-9.09D-11 OVMax= 1.23D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.30D-08    CP:  1.01D+00  1.07D+00  4.29D-01  1.02D+00  5.99D-01
                    CP:  5.89D-01  1.11D+00  2.92D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.46D+00  2.05D+00  1.38D+00
 E= -2902.31882467901     Delta-E=        0.000000000126 Rises=F Damp=F
 DIIS: error= 3.27D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2902.31882467914     IErMin=15 ErrMin= 3.27D-08
 ErrMax= 3.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 2.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-06-0.313D-03-0.203D-03 0.182D-02 0.425D-02 0.525D-02
 Coeff-Com: -0.149D-01-0.625D-01-0.514D-01 0.133D+00 0.799D-01-0.137D+00
 Coeff-Com: -0.361D+00-0.381D-01 0.144D+01
 Coeff:      0.201D-06-0.313D-03-0.203D-03 0.182D-02 0.425D-02 0.525D-02
 Coeff:     -0.149D-01-0.625D-01-0.514D-01 0.133D+00 0.799D-01-0.137D+00
 Coeff:     -0.361D+00-0.381D-01 0.144D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.71D-08 MaxDP=7.45D-06 DE= 1.26D-10 OVMax= 1.37D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.01D+00  1.07D+00  4.29D-01  1.02D+00  5.99D-01
                    CP:  5.89D-01  1.11D+00  2.91D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.46D+00  2.12D+00  1.47D+00  1.69D+00
 E= -2902.31882467899     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 2.60D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2902.31882467914     IErMin=16 ErrMin= 2.60D-08
 ErrMax= 2.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-13 BMatP= 1.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-06-0.212D-03-0.148D-03 0.988D-03 0.268D-02 0.353D-02
 Coeff-Com: -0.330D-02-0.353D-01-0.449D-01 0.674D-01 0.679D-01-0.343D-02
 Coeff-Com: -0.199D+00-0.595D+00 0.568D+00 0.117D+01
 Coeff:      0.192D-06-0.212D-03-0.148D-03 0.988D-03 0.268D-02 0.353D-02
 Coeff:     -0.330D-02-0.353D-01-0.449D-01 0.674D-01 0.679D-01-0.343D-02
 Coeff:     -0.199D+00-0.595D+00 0.568D+00 0.117D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.39D-08 MaxDP=8.30D-06 DE= 2.27D-11 OVMax= 1.33D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.39D-09    CP:  1.01D+00  1.07D+00  4.29D-01  1.02D+00  5.98D-01
                    CP:  5.91D-01  1.11D+00  2.91D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.45D+00  2.06D+00  1.46D+00  2.24D+00
                    CP:  1.79D+00
 E= -2902.31882467907     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=14 EnMin= -2902.31882467914     IErMin=17 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-13 BMatP= 8.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-06 0.204D-03 0.126D-03-0.130D-02-0.283D-02-0.339D-02
 Coeff-Com:  0.137D-01 0.455D-01 0.285D-01-0.100D+00-0.444D-01 0.133D+00
 Coeff-Com:  0.255D+00-0.281D+00-0.114D+01 0.663D+00 0.143D+01
 Coeff:     -0.102D-06 0.204D-03 0.126D-03-0.130D-02-0.283D-02-0.339D-02
 Coeff:      0.137D-01 0.455D-01 0.285D-01-0.100D+00-0.444D-01 0.133D+00
 Coeff:      0.255D+00-0.281D+00-0.114D+01 0.663D+00 0.143D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.80D-08 MaxDP=1.00D-05 DE=-8.00D-11 OVMax= 1.80D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.95D-09    CP:  1.01D+00  1.07D+00  4.29D-01  1.02D+00  5.98D-01
                    CP:  5.93D-01  1.12D+00  2.92D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.42D+00  1.88D+00  1.39D+00  2.84D+00
                    CP:  2.76D+00  2.55D+00
 E= -2902.31882467910     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 8.07D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=14 EnMin= -2902.31882467914     IErMin=18 ErrMin= 8.07D-09
 ErrMax= 8.07D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 4.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.883D-07 0.123D-03 0.814D-04-0.654D-03-0.164D-02-0.199D-02
 Coeff-Com:  0.427D-02 0.233D-01 0.230D-01-0.484D-01-0.348D-01 0.361D-01
 Coeff-Com:  0.137D+00 0.133D+00-0.509D+00-0.218D+00 0.365D+00 0.109D+01
 Coeff:     -0.883D-07 0.123D-03 0.814D-04-0.654D-03-0.164D-02-0.199D-02
 Coeff:      0.427D-02 0.233D-01 0.230D-01-0.484D-01-0.348D-01 0.361D-01
 Coeff:      0.137D+00 0.133D+00-0.509D+00-0.218D+00 0.365D+00 0.109D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.55D-08 MaxDP=7.40D-06 DE=-3.55D-11 OVMax= 8.11D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.35D-09    CP:  1.01D+00  1.07D+00  4.29D-01  1.02D+00  5.98D-01
                    CP:  5.94D-01  1.13D+00  2.93D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.41D+00  1.78D+00  1.36D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.46D+00
 E= -2902.31882467912     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 3.51D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=14 EnMin= -2902.31882467914     IErMin=19 ErrMin= 3.51D-09
 ErrMax= 3.51D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-14 BMatP= 1.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-07-0.605D-04-0.365D-04 0.406D-03 0.845D-03 0.105D-02
 Coeff-Com: -0.463D-02-0.142D-01-0.731D-02 0.317D-01 0.117D-01-0.474D-01
 Coeff-Com: -0.798D-01 0.130D+00 0.367D+00-0.277D+00-0.530D+00 0.198D+00
 Coeff-Com:  0.122D+01
 Coeff:      0.254D-07-0.605D-04-0.365D-04 0.406D-03 0.845D-03 0.105D-02
 Coeff:     -0.463D-02-0.142D-01-0.731D-02 0.317D-01 0.117D-01-0.474D-01
 Coeff:     -0.798D-01 0.130D+00 0.367D+00-0.277D+00-0.530D+00 0.198D+00
 Coeff:      0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=4.72D-06 DE=-2.00D-11 OVMax= 4.09D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.43D-09    CP:  1.01D+00  1.07D+00  4.29D-01  1.02D+00  5.98D-01
                    CP:  5.95D-01  1.13D+00  2.93D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.41D+00  1.74D+00  1.33D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.69D+00  1.87D+00
 E= -2902.31882467909     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 1.81D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2902.31882467914     IErMin=20 ErrMin= 1.81D-09
 ErrMax= 1.81D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-14 BMatP= 4.06D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-07-0.405D-04-0.261D-04 0.225D-03 0.550D-03 0.635D-03
 Coeff-Com: -0.172D-02-0.826D-02-0.701D-02 0.174D-01 0.108D-01-0.169D-01
 Coeff-Com: -0.484D-01-0.131D-01 0.193D+00 0.143D-01-0.188D+00-0.255D+00
 Coeff-Com:  0.196D+00 0.111D+01
 Coeff:      0.259D-07-0.405D-04-0.261D-04 0.225D-03 0.550D-03 0.635D-03
 Coeff:     -0.172D-02-0.826D-02-0.701D-02 0.174D-01 0.108D-01-0.169D-01
 Coeff:     -0.484D-01-0.131D-01 0.193D+00 0.143D-01-0.188D+00-0.255D+00
 Coeff:      0.196D+00 0.111D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.83D-09 MaxDP=3.50D-07 DE= 3.00D-11 OVMax= 1.49D-07

 Error on total polarization charges =  0.01547
 SCF Done:  E(UBHandHLYP) =  -2902.31882468     A.U. after   20 cycles
            NFock= 20  Conv=0.28D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892800715368D+03 PE=-1.119282163578D+04 EE= 3.232337385590D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Apr 11 16:55:24 2022, MaxMem=  1073741824 cpu:      4978.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.12998594D+03


 **** Warning!!: The largest beta MO coefficient is  0.12671162D+03

 Leave Link  801 at Mon Apr 11 16:55:25 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Mon Apr 11 16:55:26 2022, MaxMem=  1073741824 cpu:        12.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Apr 11 16:55:26 2022, MaxMem=  1073741824 cpu:         1.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Apr 11 17:04:06 2022, MaxMem=  1073741824 cpu:      8233.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.49D+02 3.18D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.17D+01 6.86D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.11D-01 1.76D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.90D-03 5.07D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.02D-05 6.19D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 4.67D-07 5.55D-05.
    106 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.62D-09 3.81D-06.
     41 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 4.30D-11 4.28D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 3.37D-13 2.67D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 5.48D-15 2.90D-09.
      2 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 1.16D-15 2.58D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   803 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.07 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Apr 11 17:48:04 2022, MaxMem=  1073741824 cpu:     42139.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Mon Apr 11 17:48:18 2022, MaxMem=  1073741824 cpu:       225.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Apr 11 17:48:18 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Apr 11 17:54:56 2022, MaxMem=  1073741824 cpu:      6349.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.47871728D+00-5.57862216D+00-2.60037875D+00
 Polarizability= 2.23293728D+02-2.15938123D+00 2.05217899D+02
                 3.03148466D-01 3.56360961D+00 1.86701969D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000033451    0.000472045    0.000343208
      2        6          -0.000367065   -0.000272339   -0.000329010
      3        6          -0.000183239   -0.000328212   -0.000443557
      4        1           0.000017060    0.000096969    0.000098722
      5        1          -0.000070542    0.000026692    0.000116020
      6        6          -0.000459349    0.000002101    0.000205210
      7        1          -0.000241248   -0.000004456   -0.000245906
      8        1           0.000030818   -0.000090473   -0.000007369
      9        7           0.001022103    0.000095330    0.000153791
     10        1           0.000010062    0.000076268    0.000035790
     11        1          -0.000037757   -0.000252347   -0.000061841
     12        1          -0.000193440    0.000098658    0.000186775
     13        6           0.000120710   -0.000185263   -0.000375092
     14        1           0.000025351    0.000021571    0.000097638
     15        8          -0.000609257    0.000201809    0.000433518
     16        8           0.000287269    0.000075504    0.000172760
     17        1           0.000579499    0.000092875   -0.000119939
     18        6           0.000075881    0.000001747   -0.000080506
     19        6          -0.000036822   -0.000008765   -0.000013122
     20        6           0.000000376    0.000004692    0.000003706
     21        1          -0.000019482   -0.000053903   -0.000027359
     22        1           0.000026402   -0.000043225   -0.000000108
     23        6          -0.000004279   -0.000059774   -0.000073817
     24        1           0.000029303   -0.000014410   -0.000070447
     25        1          -0.000017987   -0.000008072    0.000008774
     26        6          -0.000066872   -0.000008871   -0.000035868
     27        7           0.000013380   -0.000004299    0.000081953
     28        1          -0.000098038   -0.000052072   -0.000026774
     29        1           0.000029562   -0.000029609   -0.000009331
     30        1           0.000008746    0.000035736    0.000004759
     31        8           0.000009090    0.000018425    0.000004969
     32        8           0.000017896    0.000042698    0.000008359
     33        1           0.000017126    0.000020293   -0.000031976
     34       29           0.000285808   -0.000044252   -0.000016264
     35       17          -0.000253335    0.000024752   -0.000080698
     36        1           0.000085719    0.000052178    0.000093033
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001022103 RMS     0.000196555
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Apr 11 17:54:56 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000871155 RMS     0.000142508
 Search for a local minimum.
 Step number   5 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14251D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  1  0
     Eigenvalues ---    0.00057   0.00094   0.00194   0.00368   0.00412
     Eigenvalues ---    0.00502   0.00520   0.01042   0.01266   0.01400
     Eigenvalues ---    0.01508   0.01623   0.01874   0.02006   0.02127
     Eigenvalues ---    0.02393   0.02537   0.02843   0.03415   0.03557
     Eigenvalues ---    0.03856   0.04056   0.04165   0.04205   0.04303
     Eigenvalues ---    0.04417   0.04439   0.04488   0.04575   0.04604
     Eigenvalues ---    0.04780   0.04866   0.05142   0.05185   0.05405
     Eigenvalues ---    0.05494   0.05523   0.05783   0.05932   0.06312
     Eigenvalues ---    0.06441   0.06509   0.06596   0.06690   0.06754
     Eigenvalues ---    0.07006   0.07193   0.07397   0.07643   0.08708
     Eigenvalues ---    0.08970   0.09372   0.09559   0.10405   0.10434
     Eigenvalues ---    0.11729   0.14624   0.15787   0.16348   0.16407
     Eigenvalues ---    0.16854   0.19308   0.21667   0.22565   0.23178
     Eigenvalues ---    0.24098   0.24424   0.24720   0.24850   0.25479
     Eigenvalues ---    0.25923   0.26892   0.28234   0.30300   0.30626
     Eigenvalues ---    0.31004   0.31783   0.32851   0.33662   0.35365
     Eigenvalues ---    0.35589   0.35819   0.36035   0.36081   0.36198
     Eigenvalues ---    0.36274   0.36449   0.36645   0.36754   0.36864
     Eigenvalues ---    0.36950   0.37217   0.37584   0.41258   0.45401
     Eigenvalues ---    0.47810   0.50761   0.51432   0.55051   0.55625
     Eigenvalues ---    0.81200   0.89537
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-1.39653211D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  5.42D-04 SmlDif=  1.00D-05
 RMS Error=  0.6559646890D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.95071    0.04929
 Iteration  1 RMS(Cart)=  0.01865568 RMS(Int)=  0.00021500
 Iteration  2 RMS(Cart)=  0.00028228 RMS(Int)=  0.00003360
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00003360
 ITry= 1 IFail=0 DXMaxC= 9.59D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87878   0.00017   0.00061   0.00257   0.00310   2.88188
    R2        2.87649  -0.00011   0.00020   0.00020   0.00037   2.87686
    R3        2.05471  -0.00012   0.00001  -0.00063  -0.00062   2.05409
    R4        2.04777   0.00002  -0.00001  -0.00001  -0.00002   2.04775
    R5        2.84688  -0.00005   0.00020   0.00020   0.00039   2.84727
    R6        2.04756   0.00007  -0.00008   0.00007  -0.00001   2.04755
    R7        2.04218   0.00005   0.00007   0.00042   0.00049   2.04268
    R8        2.89466   0.00006  -0.00060  -0.00057  -0.00112   2.89354
    R9        2.04831   0.00032  -0.00003   0.00104   0.00101   2.04932
   R10        2.05069  -0.00007   0.00003  -0.00022  -0.00019   2.05050
   R11        2.79871   0.00044  -0.00052   0.00114   0.00070   2.79941
   R12        2.85905  -0.00027   0.00041  -0.00089  -0.00050   2.85855
   R13        2.05404   0.00007   0.00003   0.00025   0.00028   2.05433
   R14        1.90533   0.00012   0.00000   0.00037   0.00037   1.90570
   R15        3.92241   0.00025  -0.00045   0.00634   0.00592   3.92833
   R16        2.30675  -0.00082   0.00015  -0.00117  -0.00105   2.30569
   R17        2.46006  -0.00087  -0.00003  -0.00117  -0.00120   2.45885
   R18        3.79408  -0.00007   0.00032  -0.00155  -0.00124   3.79284
   R19        1.81531  -0.00042  -0.00001  -0.00086  -0.00087   1.81443
   R20        2.91953  -0.00004  -0.00001  -0.00082  -0.00083   2.91870
   R21        2.80053  -0.00012  -0.00002  -0.00067  -0.00069   2.79984
   R22        2.04885   0.00002   0.00001   0.00010   0.00011   2.04896
   R23        2.04496   0.00001   0.00000   0.00004   0.00004   2.04500
   R24        2.92028  -0.00001   0.00001   0.00065   0.00066   2.92093
   R25        2.04855   0.00001   0.00000   0.00009   0.00009   2.04864
   R26        2.04890  -0.00002   0.00000  -0.00010  -0.00010   2.04881
   R27        2.88133  -0.00003  -0.00002   0.00060   0.00058   2.88191
   R28        2.05208   0.00006   0.00000   0.00002   0.00002   2.05210
   R29        2.04646  -0.00001   0.00000  -0.00005  -0.00005   2.04641
   R30        2.83814   0.00004  -0.00001  -0.00002  -0.00003   2.83812
   R31        2.78173   0.00008   0.00004   0.00002   0.00006   2.78179
   R32        2.05942   0.00003   0.00002   0.00019   0.00020   2.05963
   R33        2.29142  -0.00002   0.00005   0.00002   0.00007   2.29149
   R34        2.47479   0.00006  -0.00007   0.00002  -0.00005   2.47474
   R35        1.91694  -0.00003  -0.00002   0.00004   0.00002   1.91696
   R36        3.85111   0.00003  -0.00035  -0.00506  -0.00542   3.84569
   R37        1.82032   0.00002   0.00001   0.00002   0.00003   1.82035
   R38        4.32063  -0.00008  -0.00024  -0.00100  -0.00125   4.31939
    A1        1.80440   0.00011   0.00025   0.00624   0.00630   1.81070
    A2        1.93092  -0.00013  -0.00003  -0.00135  -0.00131   1.92961
    A3        1.94797   0.00010   0.00002  -0.00021  -0.00014   1.94783
    A4        1.93054  -0.00011  -0.00019  -0.00131  -0.00146   1.92908
    A5        1.96928   0.00000   0.00014  -0.00292  -0.00272   1.96656
    A6        1.88108   0.00003  -0.00018  -0.00036  -0.00058   1.88050
    A7        1.84402   0.00018   0.00006   0.00551   0.00542   1.84945
    A8        1.94583  -0.00005   0.00043   0.00120   0.00165   1.94748
    A9        1.95302  -0.00004  -0.00027  -0.00286  -0.00307   1.94996
   A10        1.89313  -0.00010  -0.00017  -0.00080  -0.00095   1.89218
   A11        1.92550  -0.00009   0.00006  -0.00364  -0.00352   1.92197
   A12        1.90109   0.00009  -0.00011   0.00062   0.00049   1.90158
   A13        1.78616   0.00001  -0.00047   0.00374   0.00322   1.78938
   A14        1.97832  -0.00002   0.00025  -0.00339  -0.00313   1.97519
   A15        1.93944  -0.00004   0.00018   0.00065   0.00084   1.94027
   A16        1.98844   0.00015   0.00052   0.00135   0.00188   1.99032
   A17        1.89209  -0.00016  -0.00022  -0.00161  -0.00180   1.89029
   A18        1.87806   0.00005  -0.00026  -0.00056  -0.00084   1.87723
   A19        1.84404   0.00017  -0.00059   0.00187   0.00128   1.84532
   A20        1.99310  -0.00005   0.00139   0.00098   0.00232   1.99542
   A21        1.96438  -0.00004   0.00029  -0.00035  -0.00005   1.96433
   A22        1.88085  -0.00018  -0.00063  -0.00091  -0.00150   1.87935
   A23        1.92224   0.00005  -0.00007  -0.00114  -0.00122   1.92103
   A24        1.85794   0.00005  -0.00046  -0.00055  -0.00101   1.85694
   A25        1.88083  -0.00024  -0.00027  -0.00071  -0.00107   1.87976
   A26        1.88878   0.00003  -0.00025   0.00063   0.00041   1.88919
   A27        2.05319   0.00019   0.00061  -0.00287  -0.00230   2.05089
   A28        1.88008   0.00005  -0.00009  -0.00200  -0.00210   1.87798
   A29        1.90899  -0.00015  -0.00077  -0.00343  -0.00410   1.90489
   A30        1.84543   0.00013   0.00074   0.00851   0.00923   1.85466
   A31        2.11404   0.00035  -0.00069   0.00039  -0.00024   2.11380
   A32        2.09821  -0.00036   0.00062  -0.00107  -0.00048   2.09773
   A33        2.07062   0.00001   0.00006   0.00062   0.00064   2.07127
   A34        2.01549   0.00010  -0.00005   0.00097   0.00101   2.01650
   A35        1.99212  -0.00074   0.00011  -0.00487  -0.00476   1.98736
   A36        1.83456   0.00001   0.00002  -0.00090  -0.00090   1.83366
   A37        1.94063   0.00009   0.00005   0.00167   0.00172   1.94235
   A38        1.98977  -0.00005   0.00001  -0.00041  -0.00040   1.98937
   A39        1.89420  -0.00004  -0.00005  -0.00088  -0.00092   1.89328
   A40        1.90878   0.00000   0.00002   0.00033   0.00036   1.90914
   A41        1.89327   0.00000  -0.00005   0.00011   0.00005   1.89333
   A42        1.84142   0.00002   0.00003   0.00021   0.00022   1.84164
   A43        1.94004  -0.00003  -0.00003  -0.00139  -0.00142   1.93862
   A44        1.92570   0.00001   0.00003   0.00096   0.00099   1.92669
   A45        1.93425   0.00000  -0.00004  -0.00082  -0.00086   1.93339
   A46        1.94476  -0.00001   0.00002   0.00105   0.00107   1.94583
   A47        1.87860   0.00001   0.00000   0.00000  -0.00001   1.87860
   A48        1.78820  -0.00003   0.00004   0.00085   0.00088   1.78908
   A49        1.94002   0.00004   0.00000   0.00030   0.00031   1.94033
   A50        1.97289   0.00000  -0.00001  -0.00025  -0.00026   1.97263
   A51        1.92109  -0.00001   0.00004   0.00046   0.00050   1.92159
   A52        1.95427   0.00001  -0.00006  -0.00097  -0.00102   1.95325
   A53        1.88676  -0.00001  -0.00001  -0.00033  -0.00034   1.88641
   A54        2.10997  -0.00005   0.00002  -0.00053  -0.00050   2.10947
   A55        1.82397  -0.00001   0.00009   0.00051   0.00059   1.82456
   A56        1.89931  -0.00002   0.00009  -0.00033  -0.00023   1.89908
   A57        1.90138   0.00006  -0.00009  -0.00030  -0.00038   1.90099
   A58        1.84052   0.00002  -0.00007   0.00058   0.00051   1.84103
   A59        1.87921  -0.00001  -0.00005   0.00009   0.00004   1.87925
   A60        2.11534   0.00003  -0.00009   0.00003  -0.00006   2.11527
   A61        2.00151  -0.00006   0.00011  -0.00033  -0.00021   2.00130
   A62        2.16525   0.00004  -0.00002   0.00031   0.00029   2.16554
   A63        1.79864   0.00000   0.00005  -0.00012  -0.00007   1.79857
   A64        1.84839  -0.00002   0.00005   0.00000   0.00005   1.84844
   A65        2.23184  -0.00001   0.00030  -0.00161  -0.00130   2.23054
   A66        1.86501  -0.00001   0.00011   0.00033   0.00044   1.86546
   A67        2.00218   0.00006  -0.00097   0.00006  -0.00091   2.00127
   A68        1.68153  -0.00003   0.00059   0.00184   0.00244   1.68396
   A69        1.92487   0.00005   0.00002   0.00041   0.00043   1.92530
   A70        1.39943  -0.00008  -0.00030  -0.00103  -0.00136   1.39807
   A71        1.73233   0.00040   0.00006   0.00526   0.00536   1.73768
   A72        2.74372  -0.00017  -0.00253  -0.00474  -0.00727   2.73645
   A73        1.60016  -0.00005   0.00144  -0.00561  -0.00442   1.59574
   A74        1.58319  -0.00024   0.00063   0.00295   0.00364   1.58684
   A75        3.13176   0.00032  -0.00025   0.00422   0.00400   3.13575
   A76        3.23370   0.00003   0.00399   0.00323   0.00722   3.24093
    D1        0.51371  -0.00019  -0.00446  -0.03517  -0.03965   0.47406
    D2       -1.53945  -0.00015  -0.00452  -0.03810  -0.04261  -1.58206
    D3        2.60972  -0.00021  -0.00449  -0.03772  -0.04224   2.56748
    D4       -1.55349  -0.00006  -0.00436  -0.03647  -0.04082  -1.59431
    D5        2.67653  -0.00002  -0.00442  -0.03940  -0.04379   2.63274
    D6        0.54251  -0.00007  -0.00440  -0.03902  -0.04341   0.49910
    D7        2.63519  -0.00007  -0.00412  -0.03496  -0.03911   2.59608
    D8        0.58203  -0.00003  -0.00418  -0.03789  -0.04208   0.53995
    D9       -1.55199  -0.00009  -0.00416  -0.03751  -0.04170  -1.59369
   D10       -0.67573   0.00032   0.00031   0.02365   0.02394  -0.65178
   D11       -2.82491   0.00014  -0.00015   0.02139   0.02124  -2.80367
   D12        1.34072   0.00012  -0.00011   0.02407   0.02394   1.36466
   D13        1.39174   0.00017   0.00033   0.02493   0.02522   1.41696
   D14       -0.75744  -0.00001  -0.00013   0.02267   0.02252  -0.73492
   D15       -2.87500  -0.00003  -0.00010   0.02535   0.02522  -2.84978
   D16       -2.78280   0.00013   0.00005   0.02151   0.02157  -2.76123
   D17        1.35121  -0.00005  -0.00041   0.01925   0.01887   1.37007
   D18       -0.76635  -0.00006  -0.00037   0.02193   0.02157  -0.74478
   D19       -0.14362   0.00008   0.00701   0.03407   0.04107  -0.10255
   D20       -2.17216   0.00014   0.00740   0.03646   0.04388  -2.12828
   D21        2.02281  -0.00018   0.00619   0.02671   0.03296   2.05577
   D22        1.94463   0.00007   0.00747   0.03807   0.04549   1.99012
   D23       -0.08391   0.00012   0.00785   0.04046   0.04830  -0.03561
   D24       -2.17213  -0.00020   0.00664   0.03071   0.03738  -2.13475
   D25       -2.25759   0.00007   0.00727   0.03619   0.04344  -2.21415
   D26        1.99705   0.00012   0.00765   0.03858   0.04625   2.04330
   D27       -0.09116  -0.00020   0.00645   0.02883   0.03533  -0.05584
   D28        0.59643  -0.00023   0.00408  -0.00245   0.00162   0.59805
   D29       -1.46741  -0.00009   0.00448  -0.00311   0.00132  -1.46609
   D30        2.69486  -0.00008   0.00377  -0.00284   0.00093   2.69579
   D31        2.73877  -0.00016   0.00435  -0.00336   0.00099   2.73976
   D32        0.67493  -0.00002   0.00474  -0.00402   0.00069   0.67562
   D33       -1.44598  -0.00001   0.00404  -0.00375   0.00030  -1.44569
   D34       -1.45413  -0.00012   0.00419  -0.00434  -0.00014  -1.45427
   D35        2.76521   0.00002   0.00459  -0.00500  -0.00044   2.76477
   D36        0.64430   0.00003   0.00388  -0.00473  -0.00083   0.64347
   D37       -0.28302   0.00010  -0.00692  -0.01950  -0.02639  -0.30941
   D38        1.75121   0.00004  -0.00740  -0.02016  -0.02755   1.72366
   D39       -2.53414   0.00014  -0.00698  -0.01296  -0.01990  -2.55404
   D40        1.85436   0.00004  -0.00595  -0.01779  -0.02375   1.83061
   D41       -2.39460  -0.00002  -0.00643  -0.01845  -0.02490  -2.41950
   D42       -0.39676   0.00008  -0.00600  -0.01126  -0.01726  -0.41402
   D43       -2.40883   0.00002  -0.00687  -0.01957  -0.02643  -2.43527
   D44       -0.37461  -0.00004  -0.00735  -0.02023  -0.02759  -0.40219
   D45        1.62323   0.00006  -0.00693  -0.01303  -0.01994   1.60329
   D46        2.22016   0.00013   0.00652   0.01555   0.02210   2.24227
   D47       -0.94851   0.00009   0.00606   0.01286   0.01893  -0.92957
   D48        0.17742   0.00006   0.00687   0.01326   0.02015   0.19757
   D49       -2.99125   0.00003   0.00640   0.01057   0.01698  -2.97427
   D50       -1.88441   0.00007   0.00750   0.01534   0.02285  -1.86156
   D51        1.23010   0.00004   0.00703   0.01265   0.01968   1.24978
   D52       -1.76879   0.00020   0.00414   0.01297   0.01714  -1.75166
   D53        1.28069   0.00017   0.00015   0.00975   0.00991   1.29060
   D54       -2.99812   0.00036  -0.00099   0.02636   0.02532  -2.97280
   D55        0.38346  -0.00011   0.00357   0.00687   0.01045   0.39391
   D56       -2.85025  -0.00014  -0.00042   0.00364   0.00323  -2.84702
   D57       -0.84587   0.00005  -0.00156   0.02025   0.01864  -0.82723
   D58        2.40352  -0.00006   0.00347   0.00736   0.01087   2.41439
   D59       -0.83018  -0.00009  -0.00052   0.00413   0.00364  -0.82654
   D60        1.17419   0.00010  -0.00166   0.02074   0.01905   1.19325
   D61        0.15671  -0.00010  -0.00408  -0.00692  -0.01099   0.14572
   D62       -2.95823  -0.00006  -0.00363  -0.00424  -0.00785  -2.96608
   D63       -0.00049   0.00013   0.00138   0.00943   0.01081   0.01032
   D64        3.11469   0.00010   0.00090   0.00680   0.00770   3.12240
   D65       -0.30817   0.00007   0.00014  -0.00049  -0.00040  -0.30857
   D66        2.45952  -0.00007  -0.00294  -0.00298  -0.00595   2.45357
   D67        0.23410   0.00002   0.00010   0.01012   0.01021   0.24431
   D68       -1.86372   0.00002   0.00014   0.01174   0.01188  -1.85183
   D69        2.33673   0.00002   0.00015   0.01201   0.01216   2.34889
   D70       -1.81215   0.00002   0.00011   0.01083   0.01095  -1.80120
   D71        2.37322   0.00002   0.00016   0.01245   0.01262   2.38584
   D72        0.29048   0.00003   0.00017   0.01273   0.01290   0.30338
   D73        2.32417   0.00000   0.00013   0.00970   0.00983   2.33400
   D74        0.22636  -0.00001   0.00018   0.01132   0.01150   0.23786
   D75       -1.85638   0.00000   0.00019   0.01159   0.01178  -1.84460
   D76       -0.62546  -0.00001   0.00010  -0.00605  -0.00595  -0.63141
   D77        1.33039  -0.00003   0.00027  -0.00574  -0.00547   1.32491
   D78       -3.00601  -0.00010   0.00134  -0.00414  -0.00279  -3.00880
   D79        1.45214   0.00007   0.00015  -0.00502  -0.00487   1.44727
   D80       -2.87520   0.00005   0.00032  -0.00471  -0.00440  -2.87959
   D81       -0.92840  -0.00001   0.00139  -0.00311  -0.00172  -0.93012
   D82       -2.76858   0.00004   0.00007  -0.00521  -0.00514  -2.77372
   D83       -0.81274   0.00002   0.00024  -0.00490  -0.00466  -0.81740
   D84        1.13406  -0.00005   0.00131  -0.00330  -0.00198   1.13207
   D85        0.23041   0.00001  -0.00024  -0.01019  -0.01043   0.21998
   D86       -1.82101   0.00001  -0.00030  -0.01134  -0.01164  -1.83264
   D87        2.33676   0.00000  -0.00029  -0.01095  -0.01123   2.32552
   D88        2.33202  -0.00002  -0.00028  -0.01218  -0.01247   2.31956
   D89        0.28061  -0.00001  -0.00035  -0.01333  -0.01367   0.26693
   D90       -1.84481  -0.00002  -0.00033  -0.01294  -0.01327  -1.85809
   D91       -1.85968  -0.00001  -0.00030  -0.01204  -0.01234  -1.87203
   D92        2.37208   0.00000  -0.00036  -0.01319  -0.01355   2.35854
   D93        0.24666  -0.00002  -0.00035  -0.01280  -0.01315   0.23352
   D94       -2.77215  -0.00003   0.00034   0.00735   0.00769  -2.76446
   D95       -0.62437   0.00001   0.00031   0.00703   0.00734  -0.61702
   D96        1.37927  -0.00001   0.00033   0.00725   0.00758   1.38685
   D97       -0.70730  -0.00001   0.00038   0.00837   0.00874  -0.69856
   D98        1.44049   0.00003   0.00035   0.00805   0.00839   1.44888
   D99       -2.83906   0.00001   0.00037   0.00826   0.00863  -2.83043
   D100       1.39188  -0.00002   0.00035   0.00762   0.00798   1.39985
   D101      -2.74352   0.00002   0.00032   0.00731   0.00763  -2.73589
   D102      -0.73989   0.00000   0.00034   0.00752   0.00787  -0.73202
   D103       2.61019   0.00001   0.00028  -0.00238  -0.00210   2.60809
   D104      -0.57956   0.00001   0.00037  -0.00211  -0.00175  -0.58131
   D105       0.49964   0.00001   0.00022  -0.00242  -0.00220   0.49745
   D106      -2.69010   0.00001   0.00031  -0.00216  -0.00184  -2.69195
   D107      -1.51325  -0.00003   0.00036  -0.00269  -0.00233  -1.51558
   D108       1.58019  -0.00003   0.00045  -0.00242  -0.00197   1.57821
   D109       0.78928   0.00002  -0.00025  -0.00061  -0.00086   0.78841
   D110      -1.15430   0.00004  -0.00037  -0.00068  -0.00105  -1.15535
   D111      -2.99495   0.00006  -0.00071  -0.00307  -0.00379  -2.99873
   D112       3.06697  -0.00001  -0.00022  -0.00110  -0.00133   3.06565
   D113       1.12339   0.00001  -0.00034  -0.00117  -0.00151   1.12188
   D114      -0.71725   0.00003  -0.00068  -0.00357  -0.00425  -0.72150
   D115      -1.22844   0.00005  -0.00037  -0.00052  -0.00090  -1.22934
   D116       3.11117   0.00007  -0.00049  -0.00059  -0.00109   3.11008
   D117       1.27052   0.00009  -0.00083  -0.00299  -0.00382   1.26670
   D118      -3.07696  -0.00001  -0.00014  -0.00082  -0.00096  -3.07792
   D119       0.01491  -0.00001  -0.00005  -0.00056  -0.00060   0.01431
   D120       1.03980   0.00005  -0.00129   0.00827   0.00704   1.04684
   D121      -1.74248   0.00017   0.00119   0.00963   0.01077  -1.73171
   D122      -1.26930  -0.00002  -0.00037   0.01054   0.01023  -1.25906
   D123       2.23161   0.00010   0.00211   0.01190   0.01397   2.24558
   D124       3.06152  -0.00001  -0.00051   0.00915   0.00869   3.07021
   D125       0.27924   0.00011   0.00197   0.01051   0.01242   0.29167
         Item               Value     Threshold  Converged?
 Maximum Force            0.000871     0.000450     NO 
 RMS     Force            0.000143     0.000300     YES
 Maximum Displacement     0.095921     0.001800     NO 
 RMS     Displacement     0.018644     0.001200     NO 
 Predicted change in Energy=-5.116161D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Apr 11 17:54:57 2022, MaxMem=  1073741824 cpu:         3.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.418990    2.519182   -0.401581
      2          6           0       -1.030104    2.145606    0.105515
      3          6           0       -3.358916    1.843475    0.587139
      4          1           0       -2.576671    2.130163   -1.404239
      5          1           0       -2.554320    3.593665   -0.439147
      6          6           0       -2.639964    0.523628    0.879848
      7          1           0       -4.366105    1.722293    0.203834
      8          1           0       -3.426216    2.407261    1.511807
      9          7           0       -1.192578    0.835492    0.831727
     10          1           0       -0.650501    2.880253    0.805660
     11          1           0       -0.324091    2.036063   -0.705639
     12          1           0       -0.875609    0.959336    1.781029
     13          6           0       -2.908172   -0.569567   -0.130691
     14          1           0       -2.901020    0.113456    1.852165
     15          8           0       -1.992131   -1.176510   -0.660958
     16          8           0       -4.131001   -0.902589   -0.425357
     17          1           0       -4.796151   -0.392505    0.042928
     18          6           0        2.210815   -0.110712    2.059301
     19          6           0        3.654139    0.414080    1.895222
     20          6           0        3.785304    0.804663    0.405456
     21          1           0        4.378451   -0.348529    2.158019
     22          1           0        3.822805    1.265219    2.545272
     23          6           0        2.337041    0.778341   -0.071610
     24          1           0        4.371821    0.072683   -0.141755
     25          1           0        4.240832    1.776413    0.260898
     26          6           0        2.008573    0.621861   -1.528740
     27          7           0        1.721061   -0.328688    0.678067
     28          1           0        1.575606    0.626996    2.536713
     29          1           0        2.139856   -1.036106    2.615803
     30          1           0        2.163532   -1.183496    0.357827
     31          8           0        0.990131    0.069912   -1.887267
     32          8           0        2.871467    1.172344   -2.345672
     33          1           0        2.572110    1.084574   -3.257047
     34         29           0       -0.165156   -0.810097    0.084888
     35         17           0        0.418133   -3.011623   -0.108955
     36          1           0        1.847765    1.701236    0.239468
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525027   0.000000
     3  C    1.522369   2.397208   0.000000
     4  H    1.086978   2.161357   2.158630   0.000000
     5  H    1.083623   2.171812   2.182614   1.753208   0.000000
     6  C    2.381833   2.412893   1.531198   2.793208   3.342486
     7  H    2.189250   3.364188   1.084452   2.440149   2.682913
     8  H    2.165199   2.790604   1.085079   3.049890   2.444173
     9  N    2.420733   1.506712   2.401847   2.931114   3.328210
    10  H    2.171487   1.083516   2.908294   3.025957   2.383911
    11  H    2.171280   1.080937   3.304319   2.360300   2.733325
    12  H    3.094985   2.058750   2.893767   3.796101   3.832355
    13  C    3.138957   3.309848   2.557580   3.003391   4.189613
    14  H    3.331552   3.268141   2.191557   3.844018   4.181168
    15  O    3.729293   3.542518   3.542055   3.439221   4.808309
    16  O    3.826233   4.380511   3.026900   3.545664   4.764704
    17  H    3.785023   4.541919   2.713193   3.658447   4.598668
    18  C    5.865780   4.405883   6.083421   6.319624   6.532317
    19  C    6.825661   5.305032   7.275795   7.256334   7.355543
    20  C    6.487230   5.007620   7.221636   6.745864   6.977301
    21  H    7.809003   6.299679   8.193863   8.198007   8.387460
    22  H    7.015438   5.502565   7.466309   7.569680   7.415939
    23  C    5.075356   3.638469   5.832014   5.267627   5.655666
    24  H    7.222740   5.791282   7.964376   7.355857   7.775422
    25  H    6.733782   5.286135   7.607043   7.026818   7.068703
    26  C    4.947083   3.771757   5.897391   4.828555   5.553272
    27  N    5.139653   3.744177   5.525643   5.371448   5.908630
    28  H    5.307611   3.873839   5.443360   5.918785   5.891788
    29  H    6.521331   5.145239   6.530234   6.959283   7.266553
    30  H    5.940205   4.620162   6.301790   6.046051   6.761255
    31  O    4.452897   3.515827   5.308712   4.147292   5.203559
    32  O    5.795032   4.709333   6.918776   5.611232   6.239936
    33  H    5.926454   5.040690   7.108499   5.571005   6.365248
    34  Cu   4.049755   3.079731   4.182559   4.083875   5.037444
    35  Cl   6.222918   5.361008   6.190527   6.089711   7.250817
    36  H    4.391489   2.915054   5.220213   4.739344   4.839438
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.207568   0.000000
     8  H    2.136736   1.750247   0.000000
     9  N    1.481384   3.354391   2.814623   0.000000
    10  H    3.084987   3.938118   2.902922   2.115555   0.000000
    11  H    3.188180   4.154933   3.831192   2.135213   1.761597
    12  H    2.028526   3.905536   2.945261   1.008455   2.166089
    13  C    1.512679   2.736804   3.439138   2.417375   4.227894
    14  H    1.087102   2.729803   2.377649   2.116932   3.716877
    15  O    2.384164   3.845344   4.429551   2.629743   4.517551
    16  O    2.441484   2.709457   3.899286   3.638064   5.285752
    17  H    2.487745   2.164070   3.445724   3.887919   5.336583
    18  C    5.032251   7.075206   6.198069   3.739696   4.324884
    19  C    6.376419   8.300393   7.365542   4.979887   5.079280
    20  C    6.448883   8.205374   7.469830   4.996196   4.913717
    21  H    7.186969   9.196434   8.302096   5.847848   6.127338
    22  H    6.714981   8.529331   7.410844   5.317421   5.064094
    23  C    5.073532   6.774886   6.194814   3.643830   3.756734
    24  H    7.100151   8.898988   8.306257   5.700183   5.831275
    25  H    7.021248   8.607296   7.793996   5.543747   5.043845
    26  C    5.236396   6.696961   6.478388   3.983066   4.197670
    27  N    4.448112   6.440886   5.888548   3.141373   3.992229
    28  H    4.530664   6.476568   5.407217   3.257805   3.609607
    29  H    5.319115   7.466852   6.637525   4.217929   5.138150
    30  H    5.124485   7.148669   6.743181   3.945170   4.963204
    31  O    4.586978   5.982669   6.043263   3.569771   4.223926
    32  O    6.418775   7.693170   7.487721   5.169700   5.025147
    33  H    6.677894   7.779666   7.776334   5.563541   5.487738
    34  Cu   2.921550   4.906640   4.798124   2.078780   3.791273
    35  Cl   4.777833   6.737709   6.838874   4.275462   6.057450
    36  H    4.683647   6.214007   5.471032   3.216204   2.819927
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.765326   0.000000
    13  C    3.714478   3.181750   0.000000
    14  H    4.108447   2.196102   2.097210   0.000000
    15  O    3.620081   3.431000   1.220120   2.967469   0.000000
    16  O    4.817343   4.351147   1.301169   2.780702   2.169171
    17  H    5.143696   4.496567   1.904195   2.668493   2.995437
    18  C    4.321953   3.278483   5.586648   5.120938   5.118641
    19  C    5.022113   4.563875   6.937998   6.562190   6.398781
    20  C    4.431479   4.862122   6.854093   6.875875   6.200085
    21  H    6.000060   5.427502   7.640807   7.300525   7.015448
    22  H    5.325351   4.769981   7.472166   6.856878   7.074987
    23  C    3.010894   3.712971   5.415959   5.619632   4.786493
    24  H    5.120978   5.658513   7.308276   7.541325   6.506147
    25  H    4.673343   5.399665   7.534270   7.503573   6.958406
    26  C    2.849348   4.403063   5.248659   5.982733   4.471334
    27  N    3.418967   3.101326   4.705520   4.789324   4.037275
    28  H    4.013373   2.586496   5.352670   4.557687   5.119227
    29  H    5.151819   3.711019   5.765716   5.226382   5.275433
    30  H    4.205328   3.981659   5.132031   5.437353   4.278727
    31  O    2.643705   4.210518   4.323339   5.396879   3.457065
    32  O    3.694226   5.578137   6.429978   7.215586   5.657735
    33  H    3.975298   6.106116   6.522558   7.549984   5.717034
    34  Cu   2.958178   2.551965   2.761967   3.385434   2.007083
    35  Cl   5.136737   4.584138   4.126550   4.962750   3.079240
    36  H    2.392131   3.216145   5.283228   5.260493   4.882315
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960156   0.000000
    18  C    6.857056   7.296761   0.000000
    19  C    8.229648   8.688439   1.544511   0.000000
    20  C    8.140813   8.672140   2.460108   1.545692   0.000000
    21  H    8.910195   9.415352   2.182876   1.084095   2.180172
    22  H    8.762822   9.126673   2.174366   1.084182   2.189140
    23  C    6.692251   7.229552   2.312386   2.394966   1.525041
    24  H    8.563268   9.181623   3.090021   2.186526   1.085926
    25  H    8.816779   9.296170   3.304008   2.207075   1.082914
    26  C    6.421508   7.057149   3.667643   3.804547   2.632737
    27  N    5.982770   6.548399   1.481613   2.402074   2.370633
    28  H    6.608997   6.917921   1.084263   2.185668   3.075157
    29  H    6.970662   7.425772   1.082166   2.217054   3.313844
    30  H    6.349285   7.011562   2.011992   2.671655   2.566162
    31  O    5.413772   6.117233   4.134984   4.639247   3.689096
    32  O    7.551656   8.182085   4.635351   4.378667   2.922156
    33  H    7.543141   8.207488   5.461025   5.307186   3.868349
    34  Cu   3.999603   4.649973   3.167441   4.400333   4.279761
    35  Cl   5.024217   5.837089   4.041080   5.120928   5.115320
    36  H    6.554962   6.968787   2.593599   2.767902   2.141368
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750112   0.000000
    23  C    3.226211   3.048379   0.000000
    24  H    2.338039   2.990598   2.154809   0.000000
    25  H    2.851910   2.377905   2.175116   1.755559   0.000000
    26  C    4.488894   4.505877   1.501867   2.794685   3.085251
    27  N    3.041771   3.231767   1.472060   2.803522   3.309793
    28  H    2.991822   2.336087   2.721404   3.911556   3.688350
    29  H    2.386134   2.851910   3.248583   3.716881   4.227286
    30  H    2.973841   3.678900   2.015769   2.589229   3.617407
    31  O    5.293406   5.394461   2.369103   3.805607   4.253683
    32  O    4.986711   4.983473   2.369010   2.884019   3.005706
    33  H    5.885541   5.938331   3.208745   3.737369   3.954644
    34  Cu   5.015504   5.124867   2.967932   4.627616   5.112118
    35  Cl   5.283499   6.076849   4.248227   5.014545   6.138006
    36  H    3.779782   3.067186   1.089907   3.027933   2.394344
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.419960   0.000000
    28  H    4.088447   2.095007   0.000000
    29  H    4.465796   2.104911   1.757994   0.000000
    30  H    2.615810   1.014411   2.893282   2.262905   0.000000
    31  O    1.212606   2.697051   4.497191   4.777320   2.826367
    32  O    1.309578   3.566445   5.080782   5.479849   3.655142
    33  H    1.875825   4.266933   5.896614   6.258953   4.287003
    34  Cu   3.062581   2.035051   3.332707   3.430698   2.374176
    35  Cl   4.212778   3.084667   4.645304   3.780384   2.570282
    36  H    2.077852   2.080629   2.550569   3.636665   2.904376
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.228209   0.000000
    33  H    2.325616   0.963287   0.000000
    34  Cu   2.449184   4.365636   4.717090   0.000000
    35  Cl   3.603531   5.341098   5.597225   2.285721   0.000000
    36  H    2.814206   2.830307   3.623612   3.222195   4.937235
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.71D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.496073   -2.494471    0.351663
      2          6           0       -1.092248   -2.146849   -0.132222
      3          6           0       -3.406786   -1.785467   -0.641073
      4          1           0       -2.658461   -2.114036    1.356859
      5          1           0       -2.656398   -3.565933    0.374144
      6          6           0       -2.653972   -0.479071   -0.907844
      7          1           0       -4.416068   -1.645784   -0.269759
      8          1           0       -3.474350   -2.336377   -1.573451
      9          7           0       -1.214872   -0.824692   -0.844294
     10          1           0       -0.720024   -2.881543   -0.836269
     11          1           0       -0.395022   -2.063349    0.689561
     12          1           0       -0.887924   -0.944347   -1.790744
     13          6           0       -2.910879    0.607749    0.112460
     14          1           0       -2.892340   -0.051322   -1.878412
     15          8           0       -1.988521    1.187036    0.662347
     16          8           0       -4.129682    0.965227    0.394892
     17          1           0       -4.799870    0.476252   -0.088483
     18          6           0        2.225625    0.057722   -2.014611
     19          6           0        3.654226   -0.502059   -1.837807
     20          6           0        3.756155   -0.913473   -0.351364
     21          1           0        4.399269    0.246803   -2.081484
     22          1           0        3.812246   -1.348959   -2.496017
     23          6           0        2.302512   -0.859605    0.106645
     24          1           0        4.351729   -0.201818    0.212618
     25          1           0        4.187369   -1.897112   -0.212764
     26          6           0        1.957904   -0.713178    1.561090
     27          7           0        1.722225    0.270246   -0.637441
     28          1           0        1.580296   -0.659380   -2.509526
     29          1           0        2.183392    0.991139   -2.560534
     30          1           0        2.179697    1.110734   -0.300795
     31          8           0        0.947544   -0.142315    1.912803
     32          8           0        2.796808   -1.293158    2.382587
     33          1           0        2.487158   -1.209514    3.290906
     34         29           0       -0.160407    0.787720   -0.063552
     35         17           0        0.470300    2.972757    0.165234
     36          1           0        1.796572   -1.767191   -0.222305
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4879399      0.2537669      0.2189097
 Leave Link  202 at Mon Apr 11 17:54:57 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2164.9515632560 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2543
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.57D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     157
 GePol: Fraction of low-weight points (<1% of avg)   =       6.17%
 GePol: Cavity surface area                          =    337.112 Ang**2
 GePol: Cavity volume                                =    369.282 Ang**3
 Leave Link  301 at Mon Apr 11 17:54:57 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.56D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  3.58D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   483   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Mon Apr 11 17:54:58 2022, MaxMem=  1073741824 cpu:        10.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Apr 11 17:54:58 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-46666.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991   -0.004084    0.000749    0.001138 Ang=  -0.49 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84680342274    
 Leave Link  401 at Mon Apr 11 17:55:02 2022, MaxMem=  1073741824 cpu:        57.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      741497 IEndB=      741497 NGot=  1073741824 MDV=  1073254624
 LenX=  1073254624 LenY=  1073016968
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19400547.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for    613.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.44D-15 for   2029    450.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2531.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.22D-10 for   1726   1642.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.18D-14 for    613.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.61D-15 for   2029    450.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.67D-15 for    303.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.20D-16 for   2542   2352.
 E= -2902.31720692319    
 DIIS: error= 6.08D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.31720692319     IErMin= 1 ErrMin= 6.08D-03
 ErrMax= 6.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-02 BMatP= 4.68D-02
 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.08D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.488 Goal=   None    Shift=    0.000
 Gap=     0.489 Goal=   None    Shift=    0.000
 GapD=    0.488 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.37D-03 MaxDP=1.74D-01              OVMax= 7.19D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.22D-03    CP:  1.01D+00
 E= -2902.31883367337     Delta-E=       -0.001626750183 Rises=F Damp=F
 DIIS: error= 1.47D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.31883367337     IErMin= 2 ErrMin= 1.47D-04
 ErrMax= 1.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 4.68D-02
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03
 Coeff-Com: -0.839D-02 0.101D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.838D-02 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.90D-04 MaxDP=2.74D-02 DE=-1.63D-03 OVMax= 1.41D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.21D-04    CP:  1.01D+00  1.08D+00
 E= -2902.31888340355     Delta-E=       -0.000049730178 Rises=F Damp=F
 DIIS: error= 6.04D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.31888340355     IErMin= 3 ErrMin= 6.04D-05
 ErrMax= 6.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 1.08D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.390D-02 0.263D+00 0.740D+00
 Coeff:     -0.390D-02 0.263D+00 0.740D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.12D-05 MaxDP=1.68D-02 DE=-4.97D-05 OVMax= 7.65D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.41D-05    CP:  1.01D+00  1.07D+00  8.61D-01
 E= -2902.31888832909     Delta-E=       -0.000004925540 Rises=F Damp=F
 DIIS: error= 5.37D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31888832909     IErMin= 4 ErrMin= 5.37D-05
 ErrMax= 5.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 3.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-04-0.119D+00 0.419D+00 0.699D+00
 Coeff:     -0.126D-04-0.119D+00 0.419D+00 0.699D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.90D-05 MaxDP=6.95D-03 DE=-4.93D-06 OVMax= 3.91D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  1.01D+00  1.08D+00  1.02D+00  7.65D-01
 E= -2902.31889180566     Delta-E=       -0.000003476567 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31889180566     IErMin= 5 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-07 BMatP= 1.67D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.610D-01 0.161D+00 0.308D+00 0.592D+00
 Coeff:      0.114D-03-0.610D-01 0.161D+00 0.308D+00 0.592D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.27D-06 MaxDP=1.85D-03 DE=-3.48D-06 OVMax= 1.62D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.95D-06    CP:  1.01D+00  1.08D+00  1.04D+00  7.80D-01  9.12D-01
 E= -2902.31889203203     Delta-E=       -0.000000226374 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31889203203     IErMin= 6 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 5.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.658D-05 0.129D-01-0.496D-01-0.799D-01 0.289D-01 0.109D+01
 Coeff:      0.658D-05 0.129D-01-0.496D-01-0.799D-01 0.289D-01 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.29D-06 MaxDP=1.02D-03 DE=-2.26D-07 OVMax= 2.78D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.61D-06    CP:  1.01D+00  1.08D+00  1.05D+00  7.61D-01  1.14D+00
                    CP:  1.72D+00
 E= -2902.31889222605     Delta-E=       -0.000000194017 Rises=F Damp=F
 DIIS: error= 9.11D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31889222605     IErMin= 7 ErrMin= 9.11D-06
 ErrMax= 9.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-08 BMatP= 1.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.368D-04 0.270D-01-0.781D-01-0.142D+00-0.199D+00 0.457D+00
 Coeff-Com:  0.935D+00
 Coeff:     -0.368D-04 0.270D-01-0.781D-01-0.142D+00-0.199D+00 0.457D+00
 Coeff:      0.935D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.61D-06 MaxDP=8.50D-04 DE=-1.94D-07 OVMax= 2.86D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.22D-06    CP:  1.01D+00  1.08D+00  1.05D+00  7.64D-01  1.36D+00
                    CP:  2.40D+00  1.72D+00
 E= -2902.31889239356     Delta-E=       -0.000000167507 Rises=F Damp=F
 DIIS: error= 7.77D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31889239356     IErMin= 8 ErrMin= 7.77D-06
 ErrMax= 7.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 8.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.241D-04-0.483D-03 0.143D-01 0.161D-01-0.111D+00-0.863D+00
 Coeff-Com:  0.376D+00 0.157D+01
 Coeff:     -0.241D-04-0.483D-03 0.143D-01 0.161D-01-0.111D+00-0.863D+00
 Coeff:      0.376D+00 0.157D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=1.92D-03 DE=-1.68D-07 OVMax= 5.41D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.98D-06    CP:  1.01D+00  1.09D+00  1.05D+00  7.13D-01  1.71D+00
                    CP:  3.00D+00  3.00D+00  1.66D+00
 E= -2902.31889262979     Delta-E=       -0.000000236233 Rises=F Damp=F
 DIIS: error= 4.84D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31889262979     IErMin= 9 ErrMin= 4.84D-06
 ErrMax= 4.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 5.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-04-0.246D-01 0.811D-01 0.139D+00 0.835D-01-0.111D+01
 Coeff-Com: -0.500D+00 0.122D+01 0.111D+01
 Coeff:      0.141D-04-0.246D-01 0.811D-01 0.139D+00 0.835D-01-0.111D+01
 Coeff:     -0.500D+00 0.122D+01 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.18D-05 MaxDP=1.91D-03 DE=-2.36D-07 OVMax= 6.03D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.84D-06    CP:  1.01D+00  1.09D+00  1.06D+00  6.90D-01  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00
 E= -2902.31889277328     Delta-E=       -0.000000143495 Rises=F Damp=F
 DIIS: error= 2.11D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31889277328     IErMin=10 ErrMin= 2.11D-06
 ErrMax= 2.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-09 BMatP= 3.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-04-0.105D-01 0.290D-01 0.529D-01 0.812D-01-0.146D+00
 Coeff-Com: -0.366D+00-0.951D-01 0.514D+00 0.941D+00
 Coeff:      0.154D-04-0.105D-01 0.290D-01 0.529D-01 0.812D-01-0.146D+00
 Coeff:     -0.366D+00-0.951D-01 0.514D+00 0.941D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.80D-06 MaxDP=1.17D-03 DE=-1.43D-07 OVMax= 2.68D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.51D-06    CP:  1.01D+00  1.09D+00  1.06D+00  6.61D-01  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
 E= -2902.31889279663     Delta-E=       -0.000000023346 Rises=F Damp=F
 DIIS: error= 6.70D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31889279663     IErMin=11 ErrMin= 6.70D-07
 ErrMax= 6.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 7.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-05 0.971D-03-0.514D-02-0.767D-02 0.123D-01 0.155D+00
 Coeff-Com: -0.269D-01-0.263D+00-0.327D-01 0.316D+00 0.851D+00
 Coeff:      0.263D-05 0.971D-03-0.514D-02-0.767D-02 0.123D-01 0.155D+00
 Coeff:     -0.269D-01-0.263D+00-0.327D-01 0.316D+00 0.851D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=2.12D-04 DE=-2.33D-08 OVMax= 6.01D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.78D-07    CP:  1.01D+00  1.09D+00  1.06D+00  6.57D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.49D+00
 E= -2902.31889279843     Delta-E=       -0.000000001799 Rises=F Damp=F
 DIIS: error= 3.91D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31889279843     IErMin=12 ErrMin= 3.91D-07
 ErrMax= 3.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-10 BMatP= 1.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-05 0.260D-02-0.837D-02-0.144D-01-0.103D-01 0.104D+00
 Coeff-Com:  0.624D-01-0.110D+00-0.118D+00-0.405D-01 0.415D+00 0.717D+00
 Coeff:     -0.182D-05 0.260D-02-0.837D-02-0.144D-01-0.103D-01 0.104D+00
 Coeff:      0.624D-01-0.110D+00-0.118D+00-0.405D-01 0.415D+00 0.717D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.96D-07 MaxDP=1.72D-04 DE=-1.80D-09 OVMax= 1.70D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  1.01D+00  1.09D+00  1.06D+00  6.54D-01  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.68D+00  1.33D+00
 E= -2902.31889279884     Delta-E=       -0.000000000408 Rises=F Damp=F
 DIIS: error= 3.89D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31889279884     IErMin=13 ErrMin= 3.89D-07
 ErrMax= 3.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 4.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.909D-06 0.308D-03-0.567D-03-0.118D-02-0.430D-02-0.129D-01
 Coeff-Com:  0.184D-01 0.320D-01-0.135D-01-0.754D-01-0.944D-01 0.138D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.909D-06 0.308D-03-0.567D-03-0.118D-02-0.430D-02-0.129D-01
 Coeff:      0.184D-01 0.320D-01-0.135D-01-0.754D-01-0.944D-01 0.138D+00
 Coeff:      0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.82D-07 MaxDP=1.25D-04 DE=-4.08D-10 OVMax= 9.65D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.39D-07    CP:  1.01D+00  1.09D+00  1.06D+00  6.52D-01  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.74D+00  1.50D+00  1.58D+00
 E= -2902.31889279935     Delta-E=       -0.000000000516 Rises=F Damp=F
 DIIS: error= 3.42D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31889279935     IErMin=14 ErrMin= 3.42D-07
 ErrMax= 3.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 2.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-05-0.245D-02 0.793D-02 0.137D-01 0.957D-02-0.101D+00
 Coeff-Com: -0.579D-01 0.108D+00 0.112D+00 0.324D-01-0.408D+00-0.663D+00
 Coeff-Com:  0.887D-01 0.186D+01
 Coeff:      0.164D-05-0.245D-02 0.793D-02 0.137D-01 0.957D-02-0.101D+00
 Coeff:     -0.579D-01 0.108D+00 0.112D+00 0.324D-01-0.408D+00-0.663D+00
 Coeff:      0.887D-01 0.186D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.73D-07 MaxDP=1.69D-04 DE=-5.16D-10 OVMax= 2.00D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  1.01D+00  1.09D+00  1.06D+00  6.50D-01  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.80D+00  1.72D+00  2.55D+00  2.14D+00
 E= -2902.31889279999     Delta-E=       -0.000000000639 Rises=F Damp=F
 DIIS: error= 2.32D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.31889279999     IErMin=15 ErrMin= 2.32D-07
 ErrMax= 2.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-11 BMatP= 1.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.798D-06-0.198D-03 0.237D-03 0.629D-03 0.359D-02 0.177D-01
 Coeff-Com: -0.180D-01-0.291D-01 0.274D-02 0.719D-01 0.825D-01-0.901D-01
 Coeff-Com: -0.917D+00-0.536D-01 0.193D+01
 Coeff:      0.798D-06-0.198D-03 0.237D-03 0.629D-03 0.359D-02 0.177D-01
 Coeff:     -0.180D-01-0.291D-01 0.274D-02 0.719D-01 0.825D-01-0.901D-01
 Coeff:     -0.917D+00-0.536D-01 0.193D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.52D-07 MaxDP=1.86D-04 DE=-6.39D-10 OVMax= 2.63D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.86D-07    CP:  1.01D+00  1.09D+00  1.06D+00  6.47D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.86D+00  1.97D+00  3.00D+00  3.00D+00  2.10D+00
 E= -2902.31889280020     Delta-E=       -0.000000000207 Rises=F Damp=F
 DIIS: error= 8.80D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31889280020     IErMin=16 ErrMin= 8.80D-08
 ErrMax= 8.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 6.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-06 0.711D-03-0.243D-02-0.412D-02-0.187D-02 0.380D-01
 Coeff-Com:  0.110D-01-0.422D-01-0.354D-01 0.160D-01 0.154D+00 0.179D+00
 Coeff-Com: -0.338D+00-0.596D+00 0.640D+00 0.982D+00
 Coeff:     -0.260D-06 0.711D-03-0.243D-02-0.412D-02-0.187D-02 0.380D-01
 Coeff:      0.110D-01-0.422D-01-0.354D-01 0.160D-01 0.154D+00 0.179D+00
 Coeff:     -0.338D+00-0.596D+00 0.640D+00 0.982D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.53D-07 MaxDP=6.32D-05 DE=-2.07D-10 OVMax= 9.87D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.51D-08    CP:  1.01D+00  1.09D+00  1.06D+00  6.46D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.87D+00  2.03D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.50D+00
 E= -2902.31889280043     Delta-E=       -0.000000000230 Rises=F Damp=F
 DIIS: error= 3.13D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.31889280043     IErMin=17 ErrMin= 3.13D-08
 ErrMax= 3.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-12 BMatP= 1.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.278D-06 0.332D-03-0.104D-02-0.181D-02-0.153D-02 0.117D-01
 Coeff-Com:  0.767D-02-0.102D-01-0.155D-01-0.797D-02 0.439D-01 0.938D-01
 Coeff-Com:  0.568D-01-0.226D+00-0.163D+00 0.401D+00 0.811D+00
 Coeff:     -0.278D-06 0.332D-03-0.104D-02-0.181D-02-0.153D-02 0.117D-01
 Coeff:      0.767D-02-0.102D-01-0.155D-01-0.797D-02 0.439D-01 0.938D-01
 Coeff:      0.568D-01-0.226D+00-0.163D+00 0.401D+00 0.811D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.87D-08 MaxDP=1.55D-05 DE=-2.30D-10 OVMax= 2.71D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.94D-08    CP:  1.01D+00  1.09D+00  1.06D+00  6.46D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.88D+00  2.03D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.61D+00  1.13D+00
 E= -2902.31889280043     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.73D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2902.31889280043     IErMin=18 ErrMin= 1.73D-08
 ErrMax= 1.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-13 BMatP= 3.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.681D-07-0.175D-03 0.592D-03 0.102D-02 0.452D-03-0.903D-02
 Coeff-Com: -0.321D-02 0.109D-01 0.799D-02-0.291D-02-0.389D-01-0.429D-01
 Coeff-Com:  0.727D-01 0.153D+00-0.146D+00-0.244D+00-0.308D-01 0.127D+01
 Coeff:      0.681D-07-0.175D-03 0.592D-03 0.102D-02 0.452D-03-0.903D-02
 Coeff:     -0.321D-02 0.109D-01 0.799D-02-0.291D-02-0.389D-01-0.429D-01
 Coeff:      0.727D-01 0.153D+00-0.146D+00-0.244D+00-0.308D-01 0.127D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=5.61D-06 DE= 9.09D-13 OVMax= 1.07D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.01D+00  1.09D+00  1.06D+00  6.46D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.88D+00  2.03D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.61D+00  1.14D+00  1.79D+00
 E= -2902.31889280040     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 1.26D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2902.31889280043     IErMin=19 ErrMin= 1.26D-08
 ErrMax= 1.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-13 BMatP= 7.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.624D-07-0.908D-04 0.292D-03 0.503D-03 0.343D-03-0.369D-02
 Coeff-Com: -0.197D-02 0.383D-02 0.411D-02 0.868D-03-0.145D-01-0.238D-01
 Coeff-Com:  0.239D-02 0.657D-01 0.505D-02-0.114D+00-0.148D+00 0.198D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.624D-07-0.908D-04 0.292D-03 0.503D-03 0.343D-03-0.369D-02
 Coeff:     -0.197D-02 0.383D-02 0.411D-02 0.868D-03-0.145D-01-0.238D-01
 Coeff:      0.239D-02 0.657D-01 0.505D-02-0.114D+00-0.148D+00 0.198D+00
 Coeff:      0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.77D-09 MaxDP=1.79D-06 DE= 2.64D-11 OVMax= 4.59D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.15D-09    CP:  1.01D+00  1.09D+00  1.06D+00  6.46D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.87D+00  2.03D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.60D+00  1.19D+00  2.03D+00  1.24D+00
 E= -2902.31889280035     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 1.05D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2902.31889280043     IErMin=20 ErrMin= 1.05D-08
 ErrMax= 1.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 2.63D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-07 0.729D-04-0.246D-03-0.424D-03-0.183D-03 0.384D-02
 Coeff-Com:  0.133D-02-0.471D-02-0.324D-02 0.121D-02 0.169D-01 0.177D-01
 Coeff-Com: -0.331D-01-0.652D-01 0.674D-01 0.104D+00 0.335D-02-0.588D+00
 Coeff-Com:  0.103D+00 0.138D+01
 Coeff:     -0.258D-07 0.729D-04-0.246D-03-0.424D-03-0.183D-03 0.384D-02
 Coeff:      0.133D-02-0.471D-02-0.324D-02 0.121D-02 0.169D-01 0.177D-01
 Coeff:     -0.331D-01-0.652D-01 0.674D-01 0.104D+00 0.335D-02-0.588D+00
 Coeff:      0.103D+00 0.138D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=3.67D-06 DE= 5.18D-11 OVMax= 4.92D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.31889280040     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 8.31D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2902.31889280043     IErMin=20 ErrMin= 8.31D-09
 ErrMax= 8.31D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-14 BMatP= 1.56D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.465D-04-0.150D-03-0.258D-03-0.174D-03 0.187D-02 0.109D-02
 Coeff-Com: -0.213D-02-0.190D-02-0.666D-03 0.789D-02 0.122D-01-0.113D-02
 Coeff-Com: -0.349D-01-0.221D-02 0.611D-01 0.802D-01-0.124D+00-0.524D+00
 Coeff-Com:  0.318D-01 0.150D+01
 Coeff:      0.465D-04-0.150D-03-0.258D-03-0.174D-03 0.187D-02 0.109D-02
 Coeff:     -0.213D-02-0.190D-02-0.666D-03 0.789D-02 0.122D-01-0.113D-02
 Coeff:     -0.349D-01-0.221D-02 0.611D-01 0.802D-01-0.124D+00-0.524D+00
 Coeff:      0.318D-01 0.150D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=2.58D-06 DE=-5.37D-11 OVMax= 5.30D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.08D-08    CP:  1.00D+00
 E= -2902.31889280037     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 5.56D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2902.31889280043     IErMin=20 ErrMin= 5.56D-09
 ErrMax= 5.56D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-14 BMatP= 8.71D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.791D-05 0.121D-04-0.654D-04-0.595D-03 0.176D-03 0.937D-03
 Coeff-Com:  0.256D-03-0.118D-02-0.369D-02-0.120D-02 0.161D-01 0.136D-01
 Coeff-Com: -0.351D-01-0.268D-01 0.355D-01 0.263D+00-0.221D+00-0.790D+00
 Coeff-Com:  0.351D+00 0.140D+01
 Coeff:      0.791D-05 0.121D-04-0.654D-04-0.595D-03 0.176D-03 0.937D-03
 Coeff:      0.256D-03-0.118D-02-0.369D-02-0.120D-02 0.161D-01 0.136D-01
 Coeff:     -0.351D-01-0.268D-01 0.355D-01 0.263D+00-0.221D+00-0.790D+00
 Coeff:      0.351D+00 0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.55D-08 MaxDP=3.54D-06 DE= 3.00D-11 OVMax= 5.49D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.92D-09    CP:  1.00D+00  1.44D+00
 E= -2902.31889280028     Delta-E=        0.000000000094 Rises=F Damp=F
 DIIS: error= 2.94D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2902.31889280043     IErMin=20 ErrMin= 2.94D-09
 ErrMax= 2.94D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-14 BMatP= 4.51D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.22D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.29D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.37D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.46D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.62D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.334D-04 0.181D-03-0.564D-03-0.634D-03-0.303D-03 0.509D-02
 Coeff-Com: -0.226D-03-0.152D-01-0.166D-01 0.554D-01 0.158D+00-0.148D+00
 Coeff-Com: -0.562D+00 0.351D+00 0.117D+01
 Coeff:     -0.334D-04 0.181D-03-0.564D-03-0.634D-03-0.303D-03 0.509D-02
 Coeff:     -0.226D-03-0.152D-01-0.166D-01 0.554D-01 0.158D+00-0.148D+00
 Coeff:     -0.562D+00 0.351D+00 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.92D-08 MaxDP=4.58D-06 DE= 9.37D-11 OVMax= 3.14D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.82D-09    CP:  1.00D+00  1.23D+00  2.36D+00
 E= -2902.31889280035     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 1.34D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -2902.31889280043     IErMin=16 ErrMin= 1.34D-09
 ErrMax= 1.34D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-15 BMatP= 1.79D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.53D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.156D-03 0.405D-04-0.581D-03-0.378D-02-0.409D-05 0.899D-02
 Coeff-Com:  0.689D-03-0.187D-01-0.599D-01 0.146D+00 0.237D+00-0.322D+00
 Coeff-Com: -0.507D+00 0.349D+00 0.117D+01
 Coeff:      0.156D-03 0.405D-04-0.581D-03-0.378D-02-0.409D-05 0.899D-02
 Coeff:      0.689D-03-0.187D-01-0.599D-01 0.146D+00 0.237D+00-0.322D+00
 Coeff:     -0.507D+00 0.349D+00 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=2.90D-06 DE=-7.09D-11 OVMax= 2.42D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.23D-09    CP:  1.00D+00  1.16D+00  3.00D+00  1.91D+00
 E= -2902.31889280028     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 4.00D-10 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin= 8 EnMin= -2902.31889280043     IErMin=16 ErrMin= 4.00D-10
 ErrMax= 4.00D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-15 BMatP= 6.42D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.91D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.158D-03 0.960D-04-0.392D-03-0.118D-02 0.125D-02 0.375D-02
 Coeff-Com: -0.579D-03-0.323D-01-0.483D-02 0.978D-01 0.630D-01-0.203D+00
 Coeff-Com: -0.193D+00 0.292D+00 0.977D+00
 Coeff:      0.158D-03 0.960D-04-0.392D-03-0.118D-02 0.125D-02 0.375D-02
 Coeff:     -0.579D-03-0.323D-01-0.483D-02 0.978D-01 0.630D-01-0.203D+00
 Coeff:     -0.193D+00 0.292D+00 0.977D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.84D-09 MaxDP=3.04D-07 DE= 7.46D-11 OVMax= 5.66D-08

 Error on total polarization charges =  0.01550
 SCF Done:  E(UBHandHLYP) =  -2902.31889280     A.U. after   25 cycles
            NFock= 25  Conv=0.28D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892801609710D+03 PE=-1.119199105034D+04 EE= 3.231918984569D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Apr 11 18:01:33 2022, MaxMem=  1073741824 cpu:      6201.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.12311196D+03


 **** Warning!!: The largest beta MO coefficient is  0.11813873D+03

 Leave Link  801 at Mon Apr 11 18:01:33 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Mon Apr 11 18:01:34 2022, MaxMem=  1073741824 cpu:        13.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Apr 11 18:01:34 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Apr 11 18:10:11 2022, MaxMem=  1073741824 cpu:      8217.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.49D+02 3.19D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.17D+01 6.88D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.15D-01 1.78D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.96D-03 5.06D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.06D-05 6.04D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 4.73D-07 5.46D-05.
    106 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.67D-09 3.93D-06.
     41 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 4.37D-11 4.34D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 3.47D-13 2.68D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 4.91D-15 3.02D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   801 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.05 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Apr 11 18:53:41 2022, MaxMem=  1073741824 cpu:     41696.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Mon Apr 11 18:53:55 2022, MaxMem=  1073741824 cpu:       208.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Apr 11 18:53:57 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Apr 11 19:00:31 2022, MaxMem=  1073741824 cpu:      6292.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.46559997D+00-5.57027619D+00-2.60635478D+00
 Polarizability= 2.23190046D+02-2.12148455D+00 2.05281149D+02
                 1.82076125D-01 3.40189123D+00 1.86691951D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000012855    0.000071310    0.000046949
      2        6           0.000003953   -0.000111898   -0.000024252
      3        6           0.000017351   -0.000054388    0.000000031
      4        1          -0.000011253    0.000004226   -0.000020741
      5        1          -0.000007824    0.000003009    0.000031327
      6        6           0.000031750    0.000015075   -0.000064390
      7        1           0.000017458   -0.000012951    0.000029315
      8        1           0.000005910   -0.000007315    0.000008949
      9        7           0.000028923    0.000039889    0.000016070
     10        1           0.000008314   -0.000009215    0.000006128
     11        1           0.000007209   -0.000017806    0.000010940
     12        1          -0.000025920    0.000023096   -0.000024396
     13        6           0.000012952   -0.000020663    0.000064845
     14        1           0.000014155    0.000035745   -0.000061225
     15        8           0.000035031    0.000030526   -0.000065881
     16        8          -0.000021024    0.000005960    0.000034920
     17        1          -0.000026319    0.000066948    0.000029787
     18        6           0.000026399   -0.000034640   -0.000003600
     19        6           0.000006006   -0.000004648   -0.000015361
     20        6           0.000008279   -0.000002444   -0.000004124
     21        1           0.000004279   -0.000011802   -0.000014786
     22        1           0.000006641   -0.000012460   -0.000009362
     23        6           0.000003116    0.000005630    0.000015967
     24        1          -0.000003745    0.000004490   -0.000001878
     25        1          -0.000000857   -0.000002150   -0.000002759
     26        6          -0.000010725    0.000019907   -0.000031418
     27        7          -0.000005481   -0.000015519   -0.000022773
     28        1           0.000004880   -0.000006522    0.000005778
     29        1           0.000003871   -0.000016449   -0.000007547
     30        1          -0.000033969   -0.000010101   -0.000015478
     31        8           0.000062474    0.000017406   -0.000026099
     32        8          -0.000006364    0.000007299   -0.000007798
     33        1          -0.000009358    0.000010360    0.000008148
     34       29          -0.000135037    0.000007505    0.000153836
     35       17           0.000027249   -0.000017010   -0.000028215
     36        1          -0.000025470   -0.000000400   -0.000010905
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000153836 RMS     0.000033220
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Apr 11 19:00:31 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000130600 RMS     0.000030372
 Search for a local minimum.
 Step number   6 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30372D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.81D-05 DEPred=-5.12D-05 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 2.26D-01 DXNew= 7.1352D-01 6.7654D-01
 Trust test= 1.33D+00 RLast= 2.26D-01 DXMaxT set to 6.77D-01
 ITU=  1  0 -1  1  1  0
     Eigenvalues ---    0.00058   0.00074   0.00216   0.00343   0.00373
     Eigenvalues ---    0.00503   0.00541   0.01060   0.01279   0.01371
     Eigenvalues ---    0.01568   0.01644   0.01935   0.02018   0.02138
     Eigenvalues ---    0.02397   0.02539   0.02880   0.03382   0.03565
     Eigenvalues ---    0.03846   0.04036   0.04171   0.04208   0.04293
     Eigenvalues ---    0.04403   0.04444   0.04459   0.04579   0.04616
     Eigenvalues ---    0.04799   0.04853   0.05118   0.05188   0.05417
     Eigenvalues ---    0.05501   0.05568   0.05800   0.05949   0.06326
     Eigenvalues ---    0.06395   0.06555   0.06586   0.06697   0.06746
     Eigenvalues ---    0.07035   0.07206   0.07416   0.07712   0.08749
     Eigenvalues ---    0.09007   0.09383   0.09559   0.10414   0.10509
     Eigenvalues ---    0.11775   0.14421   0.15777   0.16410   0.16496
     Eigenvalues ---    0.16981   0.19192   0.21625   0.22546   0.23236
     Eigenvalues ---    0.24087   0.24433   0.24720   0.24911   0.25479
     Eigenvalues ---    0.25996   0.26904   0.28283   0.30319   0.30779
     Eigenvalues ---    0.30861   0.31797   0.32961   0.33608   0.35289
     Eigenvalues ---    0.35684   0.35822   0.36040   0.36053   0.36209
     Eigenvalues ---    0.36272   0.36447   0.36646   0.36679   0.36842
     Eigenvalues ---    0.36948   0.37224   0.37495   0.41254   0.45444
     Eigenvalues ---    0.47766   0.51045   0.51458   0.55070   0.55892
     Eigenvalues ---    0.81506   0.89524
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4
 RFO step:  Lambda=-8.62200811D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  5.42D-04 SmlDif=  1.00D-05
 RMS Error=  0.1890290382D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.03918   -0.06065    0.02147
 Iteration  1 RMS(Cart)=  0.00987449 RMS(Int)=  0.00004334
 Iteration  2 RMS(Cart)=  0.00007176 RMS(Int)=  0.00000897
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000897
 ITry= 1 IFail=0 DXMaxC= 6.10D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88188   0.00003   0.00039   0.00041   0.00078   2.88266
    R2        2.87686  -0.00001   0.00010   0.00001   0.00010   2.87696
    R3        2.05409   0.00003  -0.00002  -0.00004  -0.00006   2.05403
    R4        2.04775   0.00000   0.00000  -0.00003  -0.00003   2.04772
    R5        2.84727  -0.00008   0.00010   0.00021   0.00031   2.84758
    R6        2.04755  -0.00001  -0.00004   0.00001  -0.00002   2.04752
    R7        2.04268   0.00000   0.00005  -0.00003   0.00002   2.04270
    R8        2.89354  -0.00008  -0.00031  -0.00030  -0.00059   2.89295
    R9        2.04932  -0.00002   0.00003  -0.00002   0.00001   2.04932
   R10        2.05050  -0.00001   0.00001  -0.00002  -0.00002   2.05049
   R11        2.79941  -0.00009  -0.00020  -0.00034  -0.00050   2.79891
   R12        2.85855  -0.00008   0.00016  -0.00023  -0.00006   2.85849
   R13        2.05433  -0.00007   0.00003  -0.00010  -0.00008   2.05425
   R14        1.90570  -0.00003   0.00001   0.00001   0.00003   1.90573
   R15        3.92833  -0.00008   0.00003  -0.00155  -0.00151   3.92682
   R16        2.30569   0.00005   0.00002   0.00005   0.00006   2.30576
   R17        2.45885   0.00001  -0.00006  -0.00001  -0.00008   2.45878
   R18        3.79284   0.00002   0.00009   0.00125   0.00132   3.79416
   R19        1.81443   0.00006  -0.00004   0.00008   0.00004   1.81447
   R20        2.91870   0.00000  -0.00004  -0.00003  -0.00007   2.91863
   R21        2.79984   0.00001  -0.00004   0.00024   0.00021   2.80005
   R22        2.04896   0.00000   0.00001  -0.00002  -0.00002   2.04894
   R23        2.04500   0.00001   0.00000   0.00002   0.00002   2.04502
   R24        2.92093  -0.00002   0.00003  -0.00034  -0.00031   2.92063
   R25        2.04864   0.00000   0.00000  -0.00001  -0.00001   2.04864
   R26        2.04881   0.00000   0.00000   0.00000   0.00000   2.04881
   R27        2.88191   0.00001   0.00001   0.00008   0.00009   2.88200
   R28        2.05210  -0.00001   0.00000  -0.00003  -0.00003   2.05207
   R29        2.04641   0.00000   0.00000   0.00001   0.00001   2.04642
   R30        2.83812   0.00002   0.00000   0.00010   0.00010   2.83822
   R31        2.78179   0.00010   0.00002   0.00008   0.00010   2.78189
   R32        2.05963   0.00001   0.00001  -0.00006  -0.00005   2.05958
   R33        2.29149  -0.00006   0.00002  -0.00032  -0.00030   2.29120
   R34        2.47474   0.00000  -0.00003   0.00034   0.00030   2.47505
   R35        1.91696  -0.00001  -0.00001  -0.00003  -0.00004   1.91692
   R36        3.84569   0.00002  -0.00037   0.00038   0.00002   3.84571
   R37        1.82035  -0.00001   0.00001  -0.00005  -0.00004   1.82031
   R38        4.31939   0.00003  -0.00016  -0.00083  -0.00098   4.31840
    A1        1.81070  -0.00004   0.00035   0.00040   0.00074   1.81144
    A2        1.92961   0.00001  -0.00006  -0.00011  -0.00016   1.92945
    A3        1.94783   0.00002   0.00000  -0.00004  -0.00003   1.94780
    A4        1.92908   0.00000  -0.00014   0.00006  -0.00008   1.92900
    A5        1.96656   0.00001  -0.00004  -0.00037  -0.00041   1.96616
    A6        1.88050   0.00000  -0.00010   0.00005  -0.00005   1.88045
    A7        1.84945   0.00000   0.00024   0.00060   0.00085   1.85030
    A8        1.94748  -0.00001   0.00025  -0.00017   0.00007   1.94756
    A9        1.94996   0.00002  -0.00024   0.00005  -0.00018   1.94978
   A10        1.89218  -0.00001  -0.00011  -0.00018  -0.00029   1.89189
   A11        1.92197  -0.00001  -0.00011  -0.00071  -0.00083   1.92115
   A12        1.90158   0.00000  -0.00003   0.00038   0.00035   1.90193
   A13        1.78938   0.00001  -0.00008   0.00044   0.00038   1.78976
   A14        1.97519   0.00001  -0.00002   0.00018   0.00016   1.97535
   A15        1.94027   0.00000   0.00011  -0.00007   0.00003   1.94030
   A16        1.99032  -0.00001   0.00030  -0.00007   0.00021   1.99054
   A17        1.89029  -0.00001  -0.00017  -0.00030  -0.00047   1.88982
   A18        1.87723   0.00000  -0.00015  -0.00017  -0.00031   1.87692
   A19        1.84532   0.00002  -0.00021  -0.00007  -0.00026   1.84505
   A20        1.99542  -0.00002   0.00070   0.00045   0.00112   1.99654
   A21        1.96433  -0.00001   0.00012  -0.00020  -0.00008   1.96425
   A22        1.87935   0.00003  -0.00033   0.00004  -0.00027   1.87908
   A23        1.92103  -0.00002  -0.00008   0.00006  -0.00003   1.92100
   A24        1.85694   0.00000  -0.00024  -0.00026  -0.00050   1.85644
   A25        1.87976   0.00001  -0.00016  -0.00015  -0.00031   1.87945
   A26        1.88919   0.00001  -0.00009   0.00001  -0.00008   1.88911
   A27        2.05089  -0.00003   0.00018  -0.00104  -0.00089   2.05000
   A28        1.87798  -0.00001  -0.00012  -0.00016  -0.00029   1.87769
   A29        1.90489   0.00001  -0.00050  -0.00009  -0.00056   1.90433
   A30        1.85466   0.00001   0.00068   0.00149   0.00217   1.85683
   A31        2.11380   0.00001  -0.00031  -0.00019  -0.00045   2.11335
   A32        2.09773  -0.00013   0.00025  -0.00006   0.00016   2.09789
   A33        2.07127   0.00012   0.00005   0.00024   0.00027   2.07154
   A34        2.01650  -0.00006   0.00002  -0.00068  -0.00065   2.01585
   A35        1.98736  -0.00004  -0.00014   0.00013  -0.00001   1.98736
   A36        1.83366   0.00001  -0.00003   0.00049   0.00046   1.83412
   A37        1.94235  -0.00001   0.00009  -0.00023  -0.00014   1.94221
   A38        1.98937   0.00000  -0.00001   0.00000  -0.00001   1.98936
   A39        1.89328   0.00001  -0.00006   0.00024   0.00018   1.89346
   A40        1.90914  -0.00001   0.00002  -0.00024  -0.00022   1.90892
   A41        1.89333   0.00000  -0.00002  -0.00022  -0.00024   1.89309
   A42        1.84164   0.00001   0.00002   0.00003   0.00005   1.84170
   A43        1.93862   0.00000  -0.00007   0.00020   0.00013   1.93875
   A44        1.92669  -0.00001   0.00005  -0.00015  -0.00010   1.92659
   A45        1.93339   0.00000  -0.00005   0.00008   0.00003   1.93342
   A46        1.94583  -0.00001   0.00005  -0.00014  -0.00009   1.94574
   A47        1.87860   0.00000   0.00000  -0.00002  -0.00002   1.87857
   A48        1.78908   0.00001   0.00005   0.00034   0.00039   1.78947
   A49        1.94033   0.00001   0.00001  -0.00010  -0.00008   1.94025
   A50        1.97263  -0.00002  -0.00001  -0.00001  -0.00002   1.97261
   A51        1.92159   0.00000   0.00004  -0.00007  -0.00004   1.92156
   A52        1.95325   0.00000  -0.00007  -0.00007  -0.00014   1.95311
   A53        1.88641   0.00000  -0.00002  -0.00008  -0.00009   1.88632
   A54        2.10947  -0.00007  -0.00001  -0.00101  -0.00102   2.10845
   A55        1.82456   0.00000   0.00006   0.00020   0.00026   1.82482
   A56        1.89908   0.00002   0.00003   0.00035   0.00038   1.89945
   A57        1.90099   0.00009  -0.00005   0.00042   0.00037   1.90136
   A58        1.84103   0.00000  -0.00001  -0.00008  -0.00009   1.84094
   A59        1.87925  -0.00003  -0.00002   0.00025   0.00023   1.87948
   A60        2.11527   0.00007  -0.00004   0.00044   0.00040   2.11567
   A61        2.00130  -0.00004   0.00004  -0.00041  -0.00037   2.00093
   A62        2.16554  -0.00003   0.00000  -0.00002  -0.00002   2.16552
   A63        1.79857  -0.00003   0.00002   0.00051   0.00053   1.79910
   A64        1.84844  -0.00001   0.00002   0.00043   0.00046   1.84890
   A65        2.23054  -0.00004   0.00008  -0.00287  -0.00278   2.22776
   A66        1.86546   0.00002   0.00007   0.00030   0.00037   1.86582
   A67        2.00127   0.00006  -0.00046   0.00202   0.00157   2.00283
   A68        1.68396   0.00001   0.00035  -0.00015   0.00020   1.68417
   A69        1.92530  -0.00001   0.00002  -0.00038  -0.00035   1.92495
   A70        1.39807   0.00001  -0.00019  -0.00008  -0.00025   1.39782
   A71        1.73768  -0.00005   0.00023  -0.00158  -0.00137   1.73631
   A72        2.73645   0.00009  -0.00139   0.01196   0.01059   2.74704
   A73        1.59574   0.00003   0.00045  -0.00041   0.00004   1.59578
   A74        1.58684   0.00000   0.00042  -0.00085  -0.00046   1.58637
   A75        3.13575  -0.00004   0.00005  -0.00166  -0.00162   3.13414
   A76        3.24093  -0.00001   0.00202  -0.00470  -0.00268   3.23825
    D1        0.47406  -0.00002  -0.00349  -0.00480  -0.00829   0.46577
    D2       -1.58206  -0.00001  -0.00364  -0.00486  -0.00849  -1.59055
    D3        2.56748  -0.00002  -0.00361  -0.00526  -0.00886   2.55862
    D4       -1.59431  -0.00001  -0.00350  -0.00504  -0.00854  -1.60285
    D5        2.63274   0.00001  -0.00364  -0.00510  -0.00874   2.62401
    D6        0.49910   0.00000  -0.00362  -0.00550  -0.00911   0.48999
    D7        2.59608  -0.00002  -0.00333  -0.00501  -0.00834   2.58774
    D8        0.53995  -0.00001  -0.00347  -0.00507  -0.00854   0.53141
    D9       -1.59369  -0.00002  -0.00345  -0.00547  -0.00892  -1.60260
   D10       -0.65178   0.00002   0.00107   0.00239   0.00344  -0.64834
   D11       -2.80367   0.00002   0.00077   0.00209   0.00285  -2.80082
   D12        1.36466   0.00001   0.00089   0.00224   0.00312   1.36778
   D13        1.41696   0.00000   0.00113   0.00251   0.00363   1.42060
   D14       -0.73492   0.00001   0.00082   0.00222   0.00304  -0.73189
   D15       -2.84978   0.00000   0.00094   0.00236   0.00331  -2.84647
   D16       -2.76123   0.00001   0.00087   0.00237   0.00324  -2.75799
   D17        1.37007   0.00001   0.00056   0.00208   0.00264   1.37271
   D18       -0.74478   0.00000   0.00068   0.00222   0.00291  -0.74187
   D19       -0.10255   0.00002   0.00466   0.00539   0.01006  -0.09249
   D20       -2.12828   0.00002   0.00494   0.00565   0.01060  -2.11768
   D21        2.05577   0.00001   0.00399   0.00439   0.00840   2.06417
   D22        1.99012   0.00001   0.00503   0.00543   0.01046   2.00057
   D23       -0.03561   0.00001   0.00531   0.00569   0.01100  -0.02462
   D24       -2.13475   0.00000   0.00436   0.00442   0.00880  -2.12596
   D25       -2.21415   0.00000   0.00487   0.00536   0.01022  -2.20393
   D26        2.04330   0.00000   0.00514   0.00562   0.01077   2.05407
   D27       -0.05584  -0.00001   0.00419   0.00436   0.00857  -0.04727
   D28        0.59805   0.00002   0.00184   0.00104   0.00289   0.60094
   D29       -1.46609  -0.00002   0.00200   0.00079   0.00277  -1.46332
   D30        2.69579   0.00000   0.00168   0.00095   0.00264   2.69843
   D31        2.73976   0.00003   0.00193   0.00151   0.00346   2.74321
   D32        0.67562  -0.00001   0.00209   0.00126   0.00333   0.67895
   D33       -1.44569   0.00001   0.00177   0.00143   0.00320  -1.44248
   D34       -1.45427   0.00002   0.00182   0.00104   0.00287  -1.45140
   D35        2.76477  -0.00002   0.00198   0.00079   0.00275   2.76752
   D36        0.64347   0.00000   0.00166   0.00095   0.00262   0.64609
   D37       -0.30941  -0.00002  -0.00405  -0.00393  -0.00798  -0.31739
   D38        1.72366  -0.00001  -0.00430  -0.00408  -0.00838   1.71528
   D39       -2.55404   0.00000  -0.00382  -0.00246  -0.00626  -2.56031
   D40        1.83061  -0.00002  -0.00352  -0.00343  -0.00696   1.82366
   D41       -2.41950  -0.00001  -0.00378  -0.00357  -0.00735  -2.42685
   D42       -0.41402   0.00000  -0.00329  -0.00195  -0.00524  -0.41926
   D43       -2.43527  -0.00001  -0.00403  -0.00368  -0.00771  -2.44298
   D44       -0.40219   0.00000  -0.00428  -0.00383  -0.00811  -0.41030
   D45        1.60329   0.00001  -0.00380  -0.00221  -0.00599   1.59730
   D46        2.24227   0.00000   0.00371   0.00110   0.00483   2.24710
   D47       -0.92957   0.00002   0.00338   0.00081   0.00421  -0.92536
   D48        0.19757  -0.00003   0.00378   0.00089   0.00468   0.20225
   D49       -2.97427  -0.00001   0.00345   0.00061   0.00406  -2.97021
   D50       -1.86156  -0.00002   0.00416   0.00094   0.00510  -1.85646
   D51        1.24978   0.00000   0.00383   0.00065   0.00449   1.25427
   D52       -1.75166   0.00001   0.00247   0.00278   0.00524  -1.74641
   D53        1.29060   0.00002   0.00045   0.00748   0.00792   1.29852
   D54       -2.97280   0.00000   0.00056   0.01648   0.01704  -2.95576
   D55        0.39391   0.00001   0.00196   0.00172   0.00369   0.39760
   D56       -2.84702   0.00002  -0.00006   0.00642   0.00636  -2.84065
   D57       -0.82723   0.00000   0.00005   0.01542   0.01548  -0.81175
   D58        2.41439   0.00001   0.00194   0.00228   0.00422   2.41860
   D59       -0.82654   0.00002  -0.00008   0.00697   0.00689  -0.81965
   D60        1.19325   0.00000   0.00002   0.01598   0.01601   1.20926
   D61        0.14572   0.00003  -0.00221   0.00045  -0.00176   0.14396
   D62       -2.96608   0.00001  -0.00189   0.00073  -0.00115  -2.96722
   D63        0.01032   0.00001   0.00102   0.00139   0.00242   0.01274
   D64        3.12240   0.00003   0.00070   0.00111   0.00180   3.12420
   D65       -0.30857  -0.00002   0.00005  -0.00125  -0.00122  -0.30978
   D66        2.45357   0.00006  -0.00152   0.01187   0.01032   2.46389
   D67        0.24431   0.00002   0.00044  -0.00209  -0.00165   0.24266
   D68       -1.85183   0.00001   0.00053  -0.00231  -0.00178  -1.85361
   D69        2.34889   0.00001   0.00054  -0.00232  -0.00177   2.34712
   D70       -1.80120   0.00000   0.00048  -0.00253  -0.00205  -1.80326
   D71        2.38584   0.00000   0.00057  -0.00276  -0.00219   2.38365
   D72        0.30338  -0.00001   0.00058  -0.00276  -0.00218   0.30120
   D73        2.33400   0.00001   0.00044  -0.00206  -0.00162   2.33238
   D74        0.23786   0.00000   0.00053  -0.00229  -0.00176   0.23611
   D75       -1.84460   0.00000   0.00054  -0.00229  -0.00175  -1.84635
   D76       -0.63141   0.00000  -0.00019   0.00229   0.00210  -0.62931
   D77        1.32491   0.00001  -0.00010   0.00299   0.00289   1.32780
   D78       -3.00880  -0.00002   0.00048   0.00142   0.00190  -3.00690
   D79        1.44727   0.00001  -0.00013   0.00240   0.00228   1.44954
   D80       -2.87959   0.00002  -0.00003   0.00310   0.00306  -2.87653
   D81       -0.93012  -0.00001   0.00054   0.00153   0.00207  -0.92805
   D82       -2.77372   0.00001  -0.00017   0.00213   0.00197  -2.77175
   D83       -0.81740   0.00001  -0.00008   0.00283   0.00275  -0.81464
   D84        1.13207  -0.00001   0.00049   0.00126   0.00176   1.13383
   D85        0.21998  -0.00001  -0.00051   0.00107   0.00056   0.22054
   D86       -1.83264  -0.00001  -0.00059   0.00101   0.00042  -1.83222
   D87        2.32552  -0.00001  -0.00056   0.00119   0.00062   2.32615
   D88        2.31956   0.00000  -0.00061   0.00137   0.00076   2.32032
   D89        0.26693   0.00000  -0.00069   0.00132   0.00063   0.26756
   D90       -1.85809   0.00000  -0.00066   0.00149   0.00083  -1.85726
   D91       -1.87203   0.00000  -0.00061   0.00130   0.00069  -1.87134
   D92        2.35854  -0.00001  -0.00069   0.00125   0.00056   2.35909
   D93        0.23352   0.00000  -0.00067   0.00142   0.00076   0.23427
   D94       -2.76446  -0.00006   0.00045   0.00029   0.00073  -2.76373
   D95       -0.61702   0.00001   0.00042   0.00033   0.00075  -0.61627
   D96        1.38685  -0.00002   0.00044   0.00087   0.00131   1.38816
   D97       -0.69856  -0.00004   0.00051   0.00032   0.00083  -0.69773
   D98        1.44888   0.00003   0.00048   0.00036   0.00084   1.44973
   D99       -2.83043   0.00000   0.00050   0.00090   0.00140  -2.82903
   D100       1.39985  -0.00004   0.00046   0.00013   0.00059   1.40045
   D101      -2.73589   0.00003   0.00044   0.00017   0.00061  -2.73528
   D102      -0.73202   0.00000   0.00046   0.00071   0.00117  -0.73085
   D103       2.60809   0.00001   0.00004   0.00007   0.00011   2.60820
   D104      -0.58131   0.00001   0.00009   0.00017   0.00026  -0.58105
   D105       0.49745  -0.00002   0.00001   0.00019   0.00020   0.49764
   D106      -2.69195  -0.00002   0.00006   0.00028   0.00034  -2.69161
   D107      -1.51558  -0.00002   0.00007  -0.00026  -0.00020  -1.51578
   D108       1.57821  -0.00002   0.00012  -0.00017  -0.00005   1.57816
   D109       0.78841  -0.00002  -0.00014  -0.00178  -0.00192   0.78649
   D110      -1.15535   0.00000  -0.00020  -0.00258  -0.00278  -1.15814
   D111      -2.99873  -0.00005  -0.00046  -0.00347  -0.00393  -3.00266
   D112       3.06565  -0.00005  -0.00015  -0.00263  -0.00277   3.06287
   D113       1.12188  -0.00003  -0.00021  -0.00343  -0.00364   1.11825
   D114      -0.72150  -0.00008  -0.00046  -0.00432  -0.00478  -0.72628
   D115      -1.22934  -0.00002  -0.00020  -0.00238  -0.00258  -1.23191
   D116       3.11008   0.00000  -0.00026  -0.00318  -0.00344   3.10665
   D117       1.26670  -0.00005  -0.00051  -0.00407  -0.00458   1.26212
   D118      -3.07792   0.00000  -0.00010  -0.00008  -0.00018  -3.07809
   D119       0.01431   0.00001  -0.00004   0.00003  -0.00001   0.01430
   D120       1.04684   0.00008  -0.00029   0.01019   0.00990   1.05674
   D121      -1.73171   0.00001   0.00094  -0.00206  -0.00112  -1.73282
   D122      -1.25906   0.00010   0.00024   0.01008   0.01032  -1.24874
   D123       2.24558   0.00003   0.00147  -0.00217  -0.00070   2.24488
   D124       3.07021   0.00005   0.00012   0.00919   0.00931   3.07952
   D125       0.29167  -0.00002   0.00134  -0.00305  -0.00171   0.28995
         Item               Value     Threshold  Converged?
 Maximum Force            0.000131     0.000450     YES
 RMS     Force            0.000030     0.000300     YES
 Maximum Displacement     0.061016     0.001800     NO 
 RMS     Displacement     0.009892     0.001200     NO 
 Predicted change in Energy=-4.188929D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Apr 11 19:00:31 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.424352    2.517433   -0.407165
      2          6           0       -1.030360    2.140933    0.084764
      3          6           0       -3.355609    1.845236    0.592177
      4          1           0       -2.593961    2.128028   -1.407690
      5          1           0       -2.557548    3.592187   -0.444153
      6          6           0       -2.635277    0.526013    0.882661
      7          1           0       -4.366507    1.723894    0.218806
      8          1           0       -3.413951    2.411680    1.515819
      9          7           0       -1.188493    0.837704    0.824536
     10          1           0       -0.637650    2.879566    0.773372
     11          1           0       -0.336033    2.020398   -0.734891
     12          1           0       -0.867324    0.971132    1.771139
     13          6           0       -2.909411   -0.570078   -0.123090
     14          1           0       -2.890006    0.117951    1.857497
     15          8           0       -1.996196   -1.181346   -0.653341
     16          8           0       -4.133885   -0.901228   -0.412812
     17          1           0       -4.796406   -0.386464    0.054115
     18          6           0        2.209226   -0.119409    2.059724
     19          6           0        3.650826    0.411246    1.899729
     20          6           0        3.782698    0.808134    0.411862
     21          1           0        4.377642   -0.349619    2.160647
     22          1           0        3.815359    1.260505    2.553290
     23          6           0        2.335273    0.779417   -0.067758
     24          1           0        4.372291    0.080187   -0.137387
     25          1           0        4.235476    1.781833    0.271796
     26          6           0        2.011176    0.626830   -1.526333
     27          7           0        1.720732   -0.331756    0.677052
     28          1           0        1.571298    0.613413    2.541001
     29          1           0        2.141022   -1.048068    2.611133
     30          1           0        2.163883   -1.184769    0.353061
     31          8           0        0.995491    0.073409   -1.889851
     32          8           0        2.875212    1.182443   -2.338827
     33          1           0        2.578663    1.096742   -3.251292
     34         29           0       -0.165984   -0.813560    0.085748
     35         17           0        0.421676   -3.012276   -0.120279
     36          1           0        1.842754    1.700030    0.244873
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525438   0.000000
     3  C    1.522423   2.398268   0.000000
     4  H    1.086947   2.161581   2.158598   0.000000
     5  H    1.083607   2.172140   2.182365   1.753137   0.000000
     6  C    2.381994   2.412544   1.530885   2.795330   3.341841
     7  H    2.189408   3.364784   1.084456   2.439413   2.683722
     8  H    2.165262   2.793337   1.085070   3.049549   2.443055
     9  N    2.421967   1.506876   2.401146   2.936513   3.327320
    10  H    2.171892   1.083503   2.913755   3.024730   2.382479
    11  H    2.171526   1.080950   3.302973   2.358491   2.736819
    12  H    3.091988   2.058853   2.888870   3.797978   3.825481
    13  C    3.138264   3.305090   2.558211   3.004910   4.189431
    14  H    3.332122   3.270065   2.191195   3.845711   4.180721
    15  O    3.731606   3.537680   3.543941   3.446494   4.810976
    16  O    3.822273   4.374265   3.026348   3.540839   4.761995
    17  H    3.777834   4.535612   2.710331   3.648330   4.592430
    18  C    5.874396   4.416394   6.081194   6.335972   6.539685
    19  C    6.831220   5.310312   7.270223   7.272119   7.359081
    20  C    6.489990   5.004884   7.215505   6.761262   6.977279
    21  H    7.815419   6.305444   8.190278   8.214317   8.391643
    22  H    7.019841   5.509062   7.457255   7.584282   7.418581
    23  C    5.078378   3.633796   5.827317   5.283134   5.656239
    24  H    7.225463   5.786593   7.960408   7.371295   7.775019
    25  H    6.734643   5.281379   7.598108   7.041430   7.066480
    26  C    4.949831   3.760197   5.897031   4.845096   5.553169
    27  N    5.145398   3.746132   5.524105   5.386396   5.912538
    28  H    5.318100   3.890378   5.439643   5.935958   5.901830
    29  H    6.531888   5.158482   6.531489   6.975571   7.276214
    30  H    5.944421   4.619033   6.301024   6.059038   6.763635
    31  O    4.457235   3.503974   5.313371   4.163905   5.205375
    32  O    5.796456   4.695316   6.917602   5.627877   6.237911
    33  H    5.927696   5.024405   7.109717   5.587348   6.363013
    34  Cu   4.054467   3.078340   4.183226   4.096141   5.040930
    35  Cl   6.225741   5.357799   6.194425   6.097066   7.252558
    36  H    4.393347   2.911153   5.211975   4.753797   4.839181
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.207438   0.000000
     8  H    2.136109   1.750044   0.000000
     9  N    1.481119   3.354403   2.812105   0.000000
    10  H    3.088959   3.943031   2.911700   2.115477   0.000000
    11  H    3.183737   4.152369   3.833064   2.134775   1.761817
    12  H    2.028098   3.901368   2.936950   1.008469   2.165735
    13  C    1.512647   2.739038   3.439689   2.416899   4.226651
    14  H    1.087062   2.728446   2.377488   2.116648   3.724909
    15  O    2.383863   3.849602   4.430025   2.629271   4.513553
    16  O    2.441535   2.710041   3.900421   3.637341   5.284420
    17  H    2.487887   2.159988   3.446356   3.887052   5.336622
    18  C    5.027053   7.072978   6.190506   3.739820   4.330503
    19  C    6.368884   8.296154   7.352564   4.975632   5.074673
    20  C    6.441401   8.202769   7.455322   4.988377   4.894996
    21  H    7.181992   9.194038   8.291531   5.846091   6.124158
    22  H    6.703819   8.521002   7.393543   5.310921   5.061497
    23  C    5.066939   6.774069   6.182683   3.635452   3.735825
    24  H    7.095440   8.899171   8.294246   5.693983   5.810810
    25  H    7.011241   8.602342   7.775477   5.533204   5.020354
    26  C    5.234782   6.702529   6.470887   3.976044   4.168901
    27  N    4.444418   6.441286   5.881746   3.138945   3.985452
    28  H    4.522499   6.471730   5.397913   3.257760   3.624832
    29  H    5.317742   7.466923   6.635306   4.223001   5.150212
    30  H    5.122420   7.150129   6.737855   3.943490   4.954197
    31  O    4.590659   5.993460   6.042291   3.566767   4.199336
    32  O    6.416727   7.699166   7.478162   5.161338   4.990612
    33  H    6.678358   7.789113   7.769545   5.556162   5.451701
    34  Cu   2.920092   4.909254   4.795474   2.077981   3.786090
    35  Cl   4.782294   6.743366   6.841648   4.278746   6.052651
    36  H    4.673099   6.209362   5.454787   3.204384   2.796966
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.768287   0.000000
    13  C    3.702315   3.183324   0.000000
    14  H    4.106404   2.196957   2.096779   0.000000
    15  O    3.607486   3.433019   1.220154   2.965025   0.000000
    16  O    4.802427   4.352677   1.301128   2.782133   2.169339
    17  H    5.129370   4.497658   1.904170   2.672261   2.995581
    18  C    4.343615   3.276847   5.582851   5.108758   5.116054
    19  C    5.042384   4.554524   6.934803   6.547541   6.398700
    20  C    4.443936   4.847361   6.853463   6.862302   6.203894
    21  H    6.018293   5.422708   7.639711   7.288980   7.016844
    22  H    5.350106   4.756366   7.465693   6.837505   7.072431
    23  C    3.020095   3.697962   5.415801   5.607823   4.790524
    24  H    5.127353   5.647107   7.310693   7.531397   6.512703
    25  H    4.687114   5.379948   7.532386   7.487019   6.962043
    26  C    2.842147   4.390629   5.254888   5.977528   4.482259
    27  N    3.428774   3.097188   4.704811   4.780647   4.038230
    28  H    4.043388   2.582155   5.345538   4.540473   5.113901
    29  H    5.171766   3.719261   5.762926   5.219081   5.271728
    30  H    4.207887   3.980838   5.132531   5.431593   4.280083
    31  O    2.626339   4.204621   4.334026   5.398304   3.471823
    32  O    3.686038   5.562648   6.437600   7.209717   5.670889
    33  H    3.959907   6.092242   6.533214   7.547456   5.733094
    34  Cu   2.955280   2.552949   2.762117   3.380400   2.007783
    35  Cl   5.126370   4.594184   4.130433   4.967611   3.079377
    36  H    2.410329   3.194574   5.279381   5.244287   4.883303
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960176   0.000000
    18  C    6.852717   7.291959   0.000000
    19  C    8.226309   8.683222   1.544475   0.000000
    20  C    8.140902   8.669260   2.460000   1.545529   0.000000
    21  H    8.909155   9.412862   2.182935   1.084092   2.180046
    22  H    8.755645   9.117065   2.174266   1.084183   2.188931
    23  C    6.692804   7.227376   2.312997   2.395253   1.525090
    24  H    8.567033   9.182561   3.089657   2.186310   1.085911
    25  H    8.815538   9.291060   3.304103   2.206919   1.082920
    26  C    6.429359   7.061710   3.668228   3.804317   2.632064
    27  N    5.982360   6.547070   1.481721   2.402551   2.370945
    28  H    6.600625   6.908835   1.084255   2.185529   3.075945
    29  H    6.967084   7.423204   1.082179   2.217026   3.313213
    30  H    6.350499   7.012295   2.012398   2.674032   2.568206
    31  O    5.426053   6.126708   4.136359   4.639596   3.688661
    32  O    7.561657   8.187879   4.635257   4.377406   2.920604
    33  H    7.556927   8.216888   5.460988   5.305888   3.866741
    34  Cu   4.000061   4.650185   3.165446   4.399854   4.281160
    35  Cl   5.029436   5.844115   4.039360   5.121361   5.116168
    36  H    6.551283   6.961917   2.595832   2.769230   2.141668
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750094   0.000000
    23  C    3.226729   3.048277   0.000000
    24  H    2.337888   2.990496   2.154812   0.000000
    25  H    2.851501   2.377708   2.175065   1.755491   0.000000
    26  C    4.488589   4.505546   1.501919   2.793359   3.084609
    27  N    3.043114   3.231567   1.472110   2.804242   3.309899
    28  H    2.991265   2.335528   2.723388   3.911989   3.689491
    29  H    2.386051   2.852413   3.248676   3.715627   4.227006
    30  H    2.977511   3.680726   2.016058   2.591856   3.619230
    31  O    5.293810   5.394659   2.369279   3.804465   4.253108
    32  O    4.984955   4.982246   2.368907   2.881415   3.004154
    33  H    5.883652   5.937121   3.208554   3.734554   3.953040
    34  Cu   5.016471   5.122655   2.969415   4.630822   5.113074
    35  Cl   5.286022   6.076323   4.247534   5.017068   6.138589
    36  H    3.781125   3.068084   1.089881   3.027965   2.394272
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420362   0.000000
    28  H    4.091073   2.095228   0.000000
    29  H    4.465509   2.104855   1.757846   0.000000
    30  H    2.614829   1.014389   2.893389   2.262322   0.000000
    31  O    1.212450   2.697985   4.500623   4.777950   2.824677
    32  O    1.309738   3.566673   5.082983   5.478716   3.654578
    33  H    1.875724   4.267146   5.899072   6.257776   4.285871
    34  Cu   3.068151   2.035061   3.329064   3.428533   2.374349
    35  Cl   4.212670   3.083581   4.642161   3.778211   2.568875
    36  H    2.077810   2.080823   2.554727   3.638708   2.904633
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.228203   0.000000
    33  H    2.325331   0.963264   0.000000
    34  Cu   2.457382   4.371666   4.724211   0.000000
    35  Cl   3.603067   5.342047   5.598201   2.285200   0.000000
    36  H    2.814391   2.830083   3.623353   3.221566   4.935446
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.40D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.501389   -2.494118    0.352080
      2          6           0       -1.092788   -2.142631   -0.116174
      3          6           0       -3.403771   -1.786391   -0.649219
      4          1           0       -2.675360   -2.115402    1.355953
      5          1           0       -2.659473   -3.565956    0.371509
      6          6           0       -2.649830   -0.479981   -0.910898
      7          1           0       -4.416514   -1.647295   -0.287211
      8          1           0       -3.462719   -2.337961   -1.581781
      9          7           0       -1.211408   -0.825579   -0.838656
     10          1           0       -0.707875   -2.880063   -0.810447
     11          1           0       -0.406838   -2.049890    0.714082
     12          1           0       -0.880823   -0.952667   -1.782887
     13          6           0       -2.912286    0.607483    0.107255
     14          1           0       -2.882252   -0.052162   -1.882832
     15          8           0       -1.992522    1.189931    0.658222
     16          8           0       -4.132648    0.962415    0.385957
     17          1           0       -4.800451    0.469772   -0.097033
     18          6           0        2.223294    0.071076   -2.015551
     19          6           0        3.650201   -0.494756   -1.844751
     20          6           0        3.753255   -0.915990   -0.361308
     21          1           0        4.397533    0.252925   -2.085009
     22          1           0        3.804035   -1.338046   -2.508565
     23          6           0        2.300620   -0.861007    0.099915
     24          1           0        4.351911   -0.209757    0.206184
     25          1           0        4.181872   -1.901737   -0.229752
     26          6           0        1.960749   -0.722087    1.556264
     27          7           0        1.721449    0.274600   -0.636338
     28          1           0        1.575306   -0.639902   -2.515782
     29          1           0        2.183553    1.008915   -2.554060
     30          1           0        2.179548    1.112461   -0.294112
     31          8           0        0.953180   -0.150819    1.914721
     32          8           0        2.801066   -1.309036    2.371598
     33          1           0        2.494460   -1.229730    3.281313
     34         29           0       -0.161501    0.790968   -0.062462
     35         17           0        0.473229    2.972425    0.183511
     36          1           0        1.791483   -1.765475   -0.232586
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4876717      0.2537969      0.2187924
 Leave Link  202 at Mon Apr 11 19:00:31 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2164.7286047281 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2544
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.62D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.96%
 GePol: Cavity surface area                          =    337.065 Ang**2
 GePol: Cavity volume                                =    369.278 Ang**3
 Leave Link  301 at Mon Apr 11 19:00:32 2022, MaxMem=  1073741824 cpu:         3.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.55D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  3.61D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   483   483   483   483   483 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Mon Apr 11 19:00:33 2022, MaxMem=  1073741824 cpu:        10.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Apr 11 19:00:33 2022, MaxMem=  1073741824 cpu:         2.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-46666.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001667   -0.000144    0.000062 Ang=  -0.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84710662112    
 Leave Link  401 at Mon Apr 11 19:00:37 2022, MaxMem=  1073741824 cpu:        61.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      741497 IEndB=      741497 NGot=  1073741824 MDV=  1073254624
 LenX=  1073254624 LenY=  1073016968
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19415808.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for    445.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.02D-15 for   2320    607.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   2539.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.44D-11 for   2047   2030.
 E= -2902.31851609540    
 DIIS: error= 1.96D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.31851609540     IErMin= 1 ErrMin= 1.96D-03
 ErrMax= 1.96D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-03 BMatP= 7.02D-03
 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.96D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.488 Goal=   None    Shift=    0.000
 Gap=     0.489 Goal=   None    Shift=    0.000
 GapD=    0.488 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.03D-03 MaxDP=1.33D-01              OVMax= 3.04D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.14D-04    CP:  1.01D+00
 E= -2902.31888389348     Delta-E=       -0.000367798084 Rises=F Damp=F
 DIIS: error= 5.96D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.31888389348     IErMin= 2 ErrMin= 5.96D-05
 ErrMax= 5.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 7.02D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-01 0.101D+01
 Coeff:     -0.114D-01 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.56D-04 MaxDP=2.94D-02 DE=-3.68D-04 OVMax= 7.84D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.16D-04    CP:  1.00D+00  1.05D+00
 E= -2902.31889372022     Delta-E=       -0.000009826738 Rises=F Damp=F
 DIIS: error= 6.10D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.31889372022     IErMin= 2 ErrMin= 5.96D-05
 ErrMax= 6.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 3.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.869D-02 0.472D+00 0.536D+00
 Coeff:     -0.869D-02 0.472D+00 0.536D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=2.18D-02 DE=-9.83D-06 OVMax= 5.39D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.04D-05    CP:  1.01D+00  1.08D+00  4.87D-01
 E= -2902.31889749937     Delta-E=       -0.000003779151 Rises=F Damp=F
 DIIS: error= 2.32D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31889749937     IErMin= 4 ErrMin= 2.32D-05
 ErrMax= 2.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-06 BMatP= 2.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.509D-03-0.881D-01 0.229D+00 0.859D+00
 Coeff:     -0.509D-03-0.881D-01 0.229D+00 0.859D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.00D-05 MaxDP=5.92D-03 DE=-3.78D-06 OVMax= 2.15D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.12D-05    CP:  1.01D+00  1.07D+00  6.58D-01  7.79D-01
 E= -2902.31889812880     Delta-E=       -0.000000629426 Rises=F Damp=F
 DIIS: error= 7.70D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31889812880     IErMin= 5 ErrMin= 7.70D-06
 ErrMax= 7.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 3.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-03-0.727D-01 0.990D-01 0.469D+00 0.505D+00
 Coeff:      0.160D-03-0.727D-01 0.990D-01 0.469D+00 0.505D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.97D-06 MaxDP=1.23D-03 DE=-6.29D-07 OVMax= 1.04D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.02D-06    CP:  1.01D+00  1.08D+00  6.24D-01  8.95D-01  8.23D-01
 E= -2902.31889825239     Delta-E=       -0.000000123591 Rises=F Damp=F
 DIIS: error= 6.07D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31889825239     IErMin= 6 ErrMin= 6.07D-06
 ErrMax= 6.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-08 BMatP= 5.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03-0.154D-01 0.109D-01 0.636D-01 0.178D+00 0.763D+00
 Coeff:      0.102D-03-0.154D-01 0.109D-01 0.636D-01 0.178D+00 0.763D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.87D-06 MaxDP=3.71D-04 DE=-1.24D-07 OVMax= 1.35D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  1.01D+00  1.08D+00  6.36D-01  8.99D-01  9.20D-01
                    CP:  1.20D+00
 E= -2902.31889832638     Delta-E=       -0.000000073995 Rises=F Damp=F
 DIIS: error= 5.29D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31889832638     IErMin= 7 ErrMin= 5.29D-06
 ErrMax= 5.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 7.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.587D-04 0.396D-01-0.565D-01-0.273D+00-0.237D+00 0.273D+00
 Coeff-Com:  0.125D+01
 Coeff:     -0.587D-04 0.396D-01-0.565D-01-0.273D+00-0.237D+00 0.273D+00
 Coeff:      0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.52D-06 MaxDP=1.39D-03 DE=-7.40D-08 OVMax= 2.67D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  1.01D+00  1.08D+00  6.15D-01  9.30D-01  1.09D+00
                    CP:  1.99D+00  2.17D+00
 E= -2902.31889844599     Delta-E=       -0.000000119612 Rises=F Damp=F
 DIIS: error= 4.29D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31889844599     IErMin= 8 ErrMin= 4.29D-06
 ErrMax= 4.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 4.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.907D-04 0.170D-01-0.144D-01-0.790D-01-0.168D+00-0.586D+00
 Coeff-Com:  0.131D+00 0.170D+01
 Coeff:     -0.907D-04 0.170D-01-0.144D-01-0.790D-01-0.168D+00-0.586D+00
 Coeff:      0.131D+00 0.170D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=1.98D-03 DE=-1.20D-07 OVMax= 4.08D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.87D-06    CP:  1.01D+00  1.08D+00  5.88D-01  9.64D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  2.53D+00
 E= -2902.31889857305     Delta-E=       -0.000000127060 Rises=F Damp=F
 DIIS: error= 2.49D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31889857305     IErMin= 9 ErrMin= 2.49D-06
 ErrMax= 2.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 2.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-05-0.237D-01 0.383D-01 0.182D+00 0.106D+00-0.508D+00
 Coeff-Com: -0.952D+00 0.812D+00 0.134D+01
 Coeff:      0.267D-05-0.237D-01 0.383D-01 0.182D+00 0.106D+00-0.508D+00
 Coeff:     -0.952D+00 0.812D+00 0.134D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=2.68D-03 DE=-1.27D-07 OVMax= 4.28D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.82D-06    CP:  1.01D+00  1.09D+00  5.55D-01  1.02D+00  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.59D+00
 E= -2902.31889863810     Delta-E=       -0.000000065049 Rises=F Damp=F
 DIIS: error= 7.22D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31889863810     IErMin=10 ErrMin= 7.22D-07
 ErrMax= 7.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 1.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-04-0.113D-01 0.139D-01 0.726D-01 0.679D-01 0.326D-01
 Coeff-Com: -0.310D+00-0.245D+00 0.398D+00 0.982D+00
 Coeff:      0.254D-04-0.113D-01 0.139D-01 0.726D-01 0.679D-01 0.326D-01
 Coeff:     -0.310D+00-0.245D+00 0.398D+00 0.982D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.98D-06 MaxDP=8.41D-04 DE=-6.50D-08 OVMax= 1.32D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.63D-07    CP:  1.01D+00  1.09D+00  5.44D-01  1.04D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
 E= -2902.31889864373     Delta-E=       -0.000000005623 Rises=F Damp=F
 DIIS: error= 3.01D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31889864373     IErMin=11 ErrMin= 3.01D-07
 ErrMax= 3.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 1.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.569D-05 0.415D-03-0.205D-02-0.612D-02-0.124D-02 0.820D-01
 Coeff-Com:  0.444D-01-0.161D+00-0.808D-01 0.227D+00 0.897D+00
 Coeff:      0.569D-05 0.415D-03-0.205D-02-0.612D-02-0.124D-02 0.820D-01
 Coeff:      0.444D-01-0.161D+00-0.808D-01 0.227D+00 0.897D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=3.14D-04 DE=-5.62D-09 OVMax= 2.06D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.30D-07    CP:  1.01D+00  1.09D+00  5.40D-01  1.04D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.47D+00
 E= -2902.31889864425     Delta-E=       -0.000000000519 Rises=F Damp=F
 DIIS: error= 3.03D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31889864425     IErMin=11 ErrMin= 3.01D-07
 ErrMax= 3.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 2.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-05 0.241D-02-0.378D-02-0.167D-01-0.150D-01 0.353D-01
 Coeff-Com:  0.773D-01-0.273D-01-0.114D+00-0.812D-01 0.418D+00 0.725D+00
 Coeff:     -0.236D-05 0.241D-02-0.378D-02-0.167D-01-0.150D-01 0.353D-01
 Coeff:      0.773D-01-0.273D-01-0.114D+00-0.812D-01 0.418D+00 0.725D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.30D-07 MaxDP=9.46D-05 DE=-5.19D-10 OVMax= 8.02D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.15D-08    CP:  1.01D+00  1.09D+00  5.38D-01  1.04D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.63D+00  1.18D+00
 E= -2902.31889864418     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 2.74D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2902.31889864425     IErMin=13 ErrMin= 2.74D-07
 ErrMax= 2.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-11 BMatP= 1.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-05 0.543D-03-0.601D-03-0.285D-02-0.448D-02-0.601D-02
 Coeff-Com:  0.792D-02 0.285D-01-0.119D-01-0.709D-01-0.845D-01 0.183D+00
 Coeff-Com:  0.961D+00
 Coeff:     -0.186D-05 0.543D-03-0.601D-03-0.285D-02-0.448D-02-0.601D-02
 Coeff:      0.792D-02 0.285D-01-0.119D-01-0.709D-01-0.845D-01 0.183D+00
 Coeff:      0.961D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.93D-07 MaxDP=4.80D-05 DE= 6.55D-11 OVMax= 6.11D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.53D-08    CP:  1.01D+00  1.09D+00  5.38D-01  1.04D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.72D+00  1.40D+00  1.04D+00
 E= -2902.31889864428     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 2.37D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31889864428     IErMin=14 ErrMin= 2.37D-07
 ErrMax= 2.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 4.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-05-0.173D-02 0.271D-02 0.122D-01 0.102D-01-0.259D-01
 Coeff-Com: -0.585D-01 0.238D-01 0.860D-01 0.523D-01-0.328D+00-0.527D+00
 Coeff-Com:  0.158D+00 0.159D+01
 Coeff:      0.147D-05-0.173D-02 0.271D-02 0.122D-01 0.102D-01-0.259D-01
 Coeff:     -0.585D-01 0.238D-01 0.860D-01 0.523D-01-0.328D+00-0.527D+00
 Coeff:      0.158D+00 0.159D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.23D-07 MaxDP=7.27D-05 DE=-9.64D-11 OVMax= 1.07D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.08D-08    CP:  1.01D+00  1.09D+00  5.37D-01  1.04D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.83D+00  1.67D+00  1.18D+00  2.17D+00
 E= -2902.31889864443     Delta-E=       -0.000000000151 Rises=F Damp=F
 DIIS: error= 1.63D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.31889864443     IErMin=15 ErrMin= 1.63D-07
 ErrMax= 1.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 2.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-05-0.606D-03 0.836D-03 0.341D-02 0.513D-02-0.102D-02
 Coeff-Com: -0.102D-01-0.195D-01 0.203D-01 0.575D-01 0.189D-01-0.198D+00
 Coeff-Com: -0.649D+00 0.194D+00 0.158D+01
 Coeff:      0.150D-05-0.606D-03 0.836D-03 0.341D-02 0.513D-02-0.102D-02
 Coeff:     -0.102D-01-0.195D-01 0.203D-01 0.575D-01 0.189D-01-0.198D+00
 Coeff:     -0.649D+00 0.194D+00 0.158D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.19D-07 MaxDP=6.88D-05 DE=-1.51D-10 OVMax= 1.17D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.39D-08    CP:  1.01D+00  1.09D+00  5.36D-01  1.04D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.89D+00  1.91D+00  8.77D-01  3.00D+00  2.66D+00
 E= -2902.31889864443     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 8.53D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31889864443     IErMin=16 ErrMin= 8.53D-08
 ErrMax= 8.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 1.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-06 0.738D-03-0.116D-02-0.571D-02-0.294D-02 0.133D-01
 Coeff-Com:  0.309D-01-0.240D-01-0.402D-01-0.286D-02 0.195D+00 0.214D+00
 Coeff-Com: -0.380D+00-0.817D+00 0.683D+00 0.114D+01
 Coeff:     -0.198D-06 0.738D-03-0.116D-02-0.571D-02-0.294D-02 0.133D-01
 Coeff:      0.309D-01-0.240D-01-0.402D-01-0.286D-02 0.195D+00 0.214D+00
 Coeff:     -0.380D+00-0.817D+00 0.683D+00 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.98D-07 MaxDP=4.81D-05 DE=-1.82D-12 OVMax= 8.24D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.49D-08    CP:  1.01D+00  1.09D+00  5.36D-01  1.04D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.89D+00  2.00D+00  5.41D-01  3.00D+00  3.00D+00
                    CP:  2.07D+00
 E= -2902.31889864448     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 2.84D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.31889864448     IErMin=17 ErrMin= 2.84D-08
 ErrMax= 2.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 6.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.528D-06 0.364D-03-0.509D-03-0.246D-02-0.193D-02 0.236D-02
 Coeff-Com:  0.111D-01 0.980D-03-0.161D-01-0.190D-01 0.376D-01 0.113D+00
 Coeff-Com:  0.119D+00-0.243D+00-0.373D+00 0.287D+00 0.109D+01
 Coeff:     -0.528D-06 0.364D-03-0.509D-03-0.246D-02-0.193D-02 0.236D-02
 Coeff:      0.111D-01 0.980D-03-0.161D-01-0.190D-01 0.376D-01 0.113D+00
 Coeff:      0.119D+00-0.243D+00-0.373D+00 0.287D+00 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.60D-08 MaxDP=2.07D-05 DE=-4.91D-11 OVMax= 3.23D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.01D+00  1.09D+00  5.36D-01  1.04D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.87D+00  2.00D+00  2.72D-01  3.00D+00  3.00D+00
                    CP:  2.67D+00  1.63D+00
 E= -2902.31889864445     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 7.40D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2902.31889864448     IErMin=18 ErrMin= 7.40D-09
 ErrMax= 7.40D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 1.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-07-0.146D-03 0.242D-03 0.111D-02 0.751D-03-0.320D-02
 Coeff-Com: -0.582D-02 0.495D-02 0.804D-02 0.374D-03-0.402D-01-0.419D-01
 Coeff-Com:  0.830D-01 0.168D+00-0.163D+00-0.224D+00 0.380D-01 0.117D+01
 Coeff:      0.313D-07-0.146D-03 0.242D-03 0.111D-02 0.751D-03-0.320D-02
 Coeff:     -0.582D-02 0.495D-02 0.804D-02 0.374D-03-0.402D-01-0.419D-01
 Coeff:      0.830D-01 0.168D+00-0.163D+00-0.224D+00 0.380D-01 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.46D-08 MaxDP=7.95D-06 DE= 2.64D-11 OVMax= 7.44D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.66D-09    CP:  1.01D+00  1.09D+00  5.36D-01  1.04D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.86D+00  2.00D+00  1.47D-01  3.00D+00  3.00D+00
                    CP:  2.92D+00  1.84D+00  1.59D+00
 E= -2902.31889864447     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 3.53D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2902.31889864448     IErMin=19 ErrMin= 3.53D-09
 ErrMax= 3.53D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-14 BMatP= 2.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.739D-07-0.835D-04 0.128D-03 0.591D-03 0.445D-03-0.117D-02
 Coeff-Com: -0.284D-02 0.116D-02 0.408D-02 0.241D-02-0.149D-01-0.245D-01
 Coeff-Com:  0.635D-02 0.729D-01 0.485D-02-0.926D-01-0.123D+00 0.291D+00
 Coeff-Com:  0.875D+00
 Coeff:      0.739D-07-0.835D-04 0.128D-03 0.591D-03 0.445D-03-0.117D-02
 Coeff:     -0.284D-02 0.116D-02 0.408D-02 0.241D-02-0.149D-01-0.245D-01
 Coeff:      0.635D-02 0.729D-01 0.485D-02-0.926D-01-0.123D+00 0.291D+00
 Coeff:      0.875D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.03D-09 MaxDP=1.74D-06 DE=-1.36D-11 OVMax= 1.22D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.88D-09    CP:  1.01D+00  1.09D+00  5.36D-01  1.04D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.86D+00  1.99D+00  1.32D-01  3.00D+00  3.00D+00
                    CP:  2.95D+00  1.87D+00  1.71D+00  1.12D+00
 E= -2902.31889864441     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 2.95D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2902.31889864448     IErMin=20 ErrMin= 2.95D-09
 ErrMax= 2.95D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-14 BMatP= 3.35D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-09 0.253D-04-0.432D-04-0.192D-03-0.142D-03 0.645D-03
 Coeff-Com:  0.100D-02-0.968D-03-0.144D-02 0.922D-04 0.764D-02 0.722D-02
 Coeff-Com: -0.180D-01-0.313D-01 0.373D-01 0.415D-01-0.197D-01-0.238D+00
 Coeff-Com:  0.780D-01 0.114D+01
 Coeff:     -0.334D-09 0.253D-04-0.432D-04-0.192D-03-0.142D-03 0.645D-03
 Coeff:      0.100D-02-0.968D-03-0.144D-02 0.922D-04 0.764D-02 0.722D-02
 Coeff:     -0.180D-01-0.313D-01 0.373D-01 0.415D-01-0.197D-01-0.238D+00
 Coeff:      0.780D-01 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.67D-09 MaxDP=3.44D-07 DE= 5.28D-11 OVMax= 8.88D-08

 Error on total polarization charges =  0.01551
 SCF Done:  E(UBHandHLYP) =  -2902.31889864     A.U. after   20 cycles
            NFock= 20  Conv=0.17D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892801330741D+03 PE=-1.119153284367D+04 EE= 3.231684009554D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Apr 11 19:05:50 2022, MaxMem=  1073741824 cpu:      4965.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.12119934D+03


 **** Warning!!: The largest beta MO coefficient is  0.11616558D+03

 Leave Link  801 at Mon Apr 11 19:05:50 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Mon Apr 11 19:05:51 2022, MaxMem=  1073741824 cpu:        12.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Apr 11 19:05:52 2022, MaxMem=  1073741824 cpu:         1.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     250
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Apr 11 19:14:31 2022, MaxMem=  1073741824 cpu:      8235.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.49D+02 3.19D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.17D+01 6.86D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.14D-01 1.77D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.96D-03 4.99D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.06D-05 5.96D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 4.72D-07 5.41D-05.
    106 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.68D-09 3.92D-06.
     41 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 4.38D-11 4.17D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 3.45D-13 2.68D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 5.77D-15 3.91D-09.
      2 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 9.87D-16 2.51D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.02D-14
 Solved reduced A of dimension   803 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.04 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Apr 11 19:58:25 2022, MaxMem=  1073741824 cpu:     42089.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     250
 Leave Link  701 at Mon Apr 11 19:58:39 2022, MaxMem=  1073741824 cpu:       212.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Apr 11 19:58:39 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Apr 11 20:05:14 2022, MaxMem=  1073741824 cpu:      6310.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.46974190D+00-5.56723182D+00-2.63557750D+00
 Polarizability= 2.23116821D+02-2.04999455D+00 2.05323169D+02
                 1.80885193D-01 3.47065030D+00 1.86682807D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000004101    0.000008226    0.000014223
      2        6          -0.000001084   -0.000016149    0.000008791
      3        6           0.000009101   -0.000007337    0.000024906
      4        1          -0.000003696    0.000002519    0.000002425
      5        1           0.000000105    0.000005857    0.000018472
      6        6          -0.000002269    0.000003686   -0.000023862
      7        1           0.000008485    0.000002712    0.000020412
      8        1           0.000003655   -0.000000864    0.000015576
      9        7           0.000004369    0.000000263    0.000004887
     10        1           0.000011243   -0.000004675    0.000005155
     11        1           0.000003049    0.000014430    0.000011850
     12        1          -0.000024688   -0.000014477    0.000009499
     13        6          -0.000005230   -0.000010477    0.000018612
     14        1           0.000009612    0.000009367   -0.000013075
     15        8           0.000011241    0.000015939   -0.000016923
     16        8          -0.000009611    0.000008875    0.000007592
     17        1          -0.000005464    0.000033869    0.000020092
     18        6           0.000003186   -0.000010288   -0.000007449
     19        6           0.000003546   -0.000010277   -0.000009312
     20        6           0.000001937   -0.000005588   -0.000006126
     21        1           0.000002393   -0.000013055   -0.000012738
     22        1           0.000005456   -0.000014094   -0.000005502
     23        6           0.000001842   -0.000001290   -0.000001747
     24        1          -0.000001591   -0.000006354   -0.000009845
     25        1           0.000000685   -0.000004371   -0.000003443
     26        6          -0.000004503    0.000012480   -0.000010297
     27        7          -0.000001927   -0.000003010   -0.000008523
     28        1           0.000019589    0.000001738   -0.000000495
     29        1           0.000002206   -0.000012475   -0.000010486
     30        1          -0.000007794   -0.000002418   -0.000008880
     31        8           0.000002780    0.000008169   -0.000006552
     32        8          -0.000005845    0.000006134   -0.000005537
     33        1          -0.000007773    0.000010356   -0.000001974
     34       29          -0.000011863   -0.000001401    0.000002634
     35       17          -0.000006716   -0.000002981   -0.000016678
     36        1          -0.000000327   -0.000003038   -0.000005679
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000033869 RMS     0.000010198
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Apr 11 20:05:14 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000055208 RMS     0.000008441
 Search for a local minimum.
 Step number   7 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .84409D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.84D-06 DEPred=-4.19D-06 R= 1.40D+00
 TightC=F SS=  1.41D+00  RLast= 6.39D-02 DXNew= 1.1378D+00 1.9185D-01
 Trust test= 1.40D+00 RLast= 6.39D-02 DXMaxT set to 6.77D-01
 ITU=  1  1  0 -1  1  1  0
     Eigenvalues ---    0.00062   0.00076   0.00225   0.00331   0.00384
     Eigenvalues ---    0.00521   0.00596   0.01077   0.01285   0.01370
     Eigenvalues ---    0.01583   0.01732   0.02011   0.02045   0.02156
     Eigenvalues ---    0.02418   0.02579   0.02927   0.03372   0.03567
     Eigenvalues ---    0.03867   0.04072   0.04173   0.04208   0.04287
     Eigenvalues ---    0.04397   0.04450   0.04459   0.04581   0.04621
     Eigenvalues ---    0.04842   0.04856   0.05119   0.05190   0.05426
     Eigenvalues ---    0.05520   0.05571   0.05813   0.05964   0.06325
     Eigenvalues ---    0.06393   0.06561   0.06579   0.06721   0.06774
     Eigenvalues ---    0.07042   0.07205   0.07418   0.07724   0.08835
     Eigenvalues ---    0.09013   0.09410   0.09558   0.10438   0.10535
     Eigenvalues ---    0.11862   0.14609   0.15780   0.16426   0.16540
     Eigenvalues ---    0.16942   0.19352   0.21750   0.22552   0.23256
     Eigenvalues ---    0.24131   0.24434   0.24749   0.24940   0.25541
     Eigenvalues ---    0.26034   0.26899   0.28293   0.30307   0.30753
     Eigenvalues ---    0.30846   0.31787   0.32921   0.33589   0.35269
     Eigenvalues ---    0.35691   0.35823   0.36041   0.36051   0.36246
     Eigenvalues ---    0.36278   0.36441   0.36645   0.36676   0.36844
     Eigenvalues ---    0.36946   0.37230   0.37504   0.41065   0.45470
     Eigenvalues ---    0.47729   0.51057   0.51388   0.55082   0.55884
     Eigenvalues ---    0.81483   0.89596
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4
 RFO step:  Lambda=-3.72791275D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  5.42D-04 SmlDif=  1.00D-05
 RMS Error=  0.2623058658D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.99179    0.00504    0.00145    0.00172
 Iteration  1 RMS(Cart)=  0.00061754 RMS(Int)=  0.00000128
 Iteration  2 RMS(Cart)=  0.00000032 RMS(Int)=  0.00000127
 ITry= 1 IFail=0 DXMaxC= 4.05D-03 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88266   0.00000   0.00000   0.00005   0.00005   2.88271
    R2        2.87696   0.00000   0.00000  -0.00001   0.00000   2.87696
    R3        2.05403   0.00001   0.00000   0.00003   0.00003   2.05406
    R4        2.04772   0.00000   0.00000   0.00000   0.00000   2.04772
    R5        2.84758  -0.00001   0.00000  -0.00003  -0.00002   2.84756
    R6        2.04752   0.00000   0.00000  -0.00001  -0.00001   2.04752
    R7        2.04270   0.00000   0.00000   0.00000   0.00000   2.04270
    R8        2.89295  -0.00003  -0.00001  -0.00009  -0.00010   2.89285
    R9        2.04932  -0.00001   0.00000  -0.00001  -0.00002   2.04931
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   D122      -1.24874   0.00000  -0.00013  -0.00058  -0.00071  -1.24945
   D123       2.24488   0.00000   0.00004  -0.00069  -0.00066   2.24422
   D124       3.07952  -0.00001  -0.00012  -0.00056  -0.00068   3.07884
   D125       0.28995  -0.00001   0.00004  -0.00067  -0.00063   0.28932
         Item               Value     Threshold  Converged?
 Maximum Force            0.000055     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.004052     0.001800     NO 
 RMS     Displacement     0.000618     0.001200     YES
 Predicted change in Energy=-8.148618D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Apr 11 20:05:19 2022, MaxMem=  1073741824 cpu:        59.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.424401    2.517360   -0.406656
      2          6           0       -1.030404    2.140571    0.085127
      3          6           0       -3.355639    1.844975    0.592575
      4          1           0       -2.594102    2.128183   -1.407273
      5          1           0       -2.557511    3.592131   -0.443370
      6          6           0       -2.635453    0.525602    0.882454
      7          1           0       -4.366612    1.723910    0.219345
      8          1           0       -3.413777    2.411085    1.516436
      9          7           0       -1.188686    0.837266    0.824707
     10          1           0       -0.637474    2.879019    0.773801
     11          1           0       -0.336122    2.020117   -0.734576
     12          1           0       -0.867950    0.970567    1.771470
     13          6           0       -2.909520   -0.570052   -0.123707
     14          1           0       -2.890267    0.117159    1.857076
     15          8           0       -1.996270   -1.181184   -0.654058
     16          8           0       -4.134067   -0.900782   -0.413617
     17          1           0       -4.796350   -0.385647    0.053279
     18          6           0        2.209042   -0.118273    2.059854
     19          6           0        3.651023    0.411161    1.899587
     20          6           0        3.782825    0.808162    0.411726
     21          1           0        4.377215   -0.350431    2.160133
     22          1           0        3.816510    1.260115    2.553300
     23          6           0        2.335388    0.779427   -0.067952
     24          1           0        4.372490    0.080302   -0.137557
     25          1           0        4.235510    1.781912    0.271719
     26          6           0        2.011401    0.626477   -1.526509
     27          7           0        1.720608   -0.331354    0.677273
     28          1           0        1.571695    0.615557    2.540380
     29          1           0        2.140023   -1.046390    2.612076
     30          1           0        2.163749   -1.184565    0.353787
     31          8           0        0.995764    0.072963   -1.889995
     32          8           0        2.875491    1.181947   -2.339056
     33          1           0        2.578992    1.096064   -3.251517
     34         29           0       -0.166077   -0.813607    0.085788
     35         17           0        0.421742   -3.012189   -0.120414
     36          1           0        1.842958    1.700214    0.244291
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525467   0.000000
     3  C    1.522421   2.398249   0.000000
     4  H    1.086964   2.161611   2.158596   0.000000
     5  H    1.083605   2.172186   2.182371   1.753166   0.000000
     6  C    2.381900   2.412475   1.530831   2.795144   3.341778
     7  H    2.189434   3.364804   1.084446   2.439491   2.683708
     8  H    2.165281   2.793258   1.085071   3.049586   2.443134
     9  N    2.421975   1.506863   2.401052   2.936562   3.327309
    10  H    2.171954   1.083499   2.913848   3.024769   2.382557
    11  H    2.171564   1.080949   3.302951   2.358531   2.736896
    12  H    3.091819   2.058897   2.888422   3.797906   3.825276
    13  C    3.138075   3.304871   2.558210   3.004581   4.189256
    14  H    3.332038   3.270029   2.191092   3.845505   4.180695
    15  O    3.731451   3.537421   3.543955   3.446251   4.810812
    16  O    3.821871   4.373934   3.026145   3.540265   4.761584
    17  H    3.776921   4.534880   2.709643   3.647253   4.591490
    18  C    5.873587   4.415420   6.080537   6.335434   6.538598
    19  C    6.831223   5.310263   7.270311   7.272213   7.358935
    20  C    6.490051   5.004913   7.215632   6.761391   6.977215
    21  H    7.815025   6.305005   8.189877   8.213963   8.391213
    22  H    7.020753   5.509960   7.458299   7.585224   7.419331
    23  C    5.078457   3.633827   5.827476   5.283256   5.656209
    24  H    7.225607   5.786671   7.960599   7.371526   7.775048
    25  H    6.734649   5.281412   7.598189   7.041486   7.066356
    26  C    4.950339   3.760643   5.897489   4.845616   5.553670
    27  N    5.145015   3.745547   5.523755   5.386221   5.912012
    28  H    5.317016   3.889068   5.439120   5.935138   5.900262
    29  H    6.530469   5.156918   6.529983   6.974598   7.274507
    30  H    5.944211   4.618584   6.300697   6.059107   6.763326
    31  O    4.457904   3.504493   5.313934   4.164624   5.206058
    32  O    5.797099   4.695918   6.918168   5.628502   6.238600
    33  H    5.928512   5.025130   7.110397   5.588148   6.363938
    34  Cu   4.054365   3.078024   4.183085   4.096177   5.040783
    35  Cl   6.225623   5.357417   6.194272   6.097110   7.252400
    36  H    4.393383   2.911264   5.212261   4.753769   4.839045
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.207389   0.000000
     8  H    2.136063   1.750014   0.000000
     9  N    1.481082   3.354373   2.811837   0.000000
    10  H    3.089060   3.943116   2.911757   2.115463   0.000000
    11  H    3.183595   4.152415   3.832998   2.134798   1.761740
    12  H    2.027908   3.900930   2.936217   1.008465   2.165791
    13  C    1.512591   2.739172   3.439698   2.416879   4.226559
    14  H    1.087035   2.728261   2.377434   2.116534   3.725108
    15  O    2.383809   3.849795   4.429985   2.629273   4.513353
    16  O    2.441355   2.709931   3.900305   3.637241   5.284223
    17  H    2.487445   2.159278   3.445873   3.886625   5.336051
    18  C    5.026925   7.072506   6.189430   3.739411   4.329012
    19  C    6.369257   8.296325   7.352408   4.975914   5.074340
    20  C    6.441716   8.202983   7.455255   4.988719   4.894751
    21  H    7.181741   9.193697   8.290952   5.845788   6.123592
    22  H    6.705151   8.522085   7.394381   5.312139   5.062158
    23  C    5.067243   6.774318   6.182677   3.635833   3.735605
    24  H    7.095771   8.899479   8.294227   5.694350   5.810604
    25  H    7.011522   8.602477   7.775396   5.533539   5.020130
    26  C    5.235125   6.703091   6.471237   3.976582   4.169162
    27  N    4.444293   6.441123   5.881078   3.138694   3.984515
    28  H    4.522930   6.471409   5.396972   3.257666   3.622773
    29  H    5.316758   7.465656   6.633193   4.221747   5.148066
    30  H    5.122158   7.150029   6.737154   3.943144   4.953380
    31  O    4.590980   5.994166   6.042735   3.567294   4.199670
    32  O    6.417119   7.699818   7.478670   5.161951   4.991077
    33  H    6.678740   7.789897   7.770195   5.556795   5.452317
    34  Cu   2.919928   4.909311   4.795097   2.077766   3.785639
    35  Cl   4.782066   6.743472   6.841227   4.278438   6.052098
    36  H    4.673663   6.209665   5.454994   3.205063   2.796874
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.768513   0.000000
    13  C    3.701961   3.183271   0.000000
    14  H    4.106283   2.196679   2.096695   0.000000
    15  O    3.607062   3.433122   1.220156   2.964914   0.000000
    16  O    4.801983   4.352479   1.301132   2.781957   2.169472
    17  H    5.128552   4.497091   1.904063   2.672012   2.995606
    18  C    4.342742   3.276677   5.583164   5.108767   5.116615
    19  C    5.042309   4.555268   6.935217   6.548032   6.399109
    20  C    4.443936   4.848194   6.853732   6.862701   6.204138
    21  H    6.017839   5.422901   7.639416   7.288812   7.016491
    22  H    5.350896   4.758073   7.466951   6.839001   7.073577
    23  C    3.020044   3.698835   5.416019   5.608190   4.790697
    24  H    5.127411   5.647934   7.311007   7.531769   6.513004
    25  H    4.687131   5.380784   7.532567   7.487420   6.962190
    26  C    2.842579   4.391552   5.254998   5.977826   4.482214
    27  N    3.428246   3.097240   4.704959   4.780509   4.038544
    28  H    4.042015   2.582463   5.346430   4.541410   5.114986
    29  H    5.170574   3.717880   5.762750   5.218015   5.272070
    30  H    4.207597   3.980655   5.132610   5.431155   4.280365
    31  O    2.626847   4.205407   4.334108   5.398494   3.471699
    32  O    3.686644   5.563673   6.437673   7.210081   5.670773
    33  H    3.960651   6.093238   6.533215   7.547765   5.732859
    34  Cu   2.954979   2.552926   2.762189   3.380089   2.008007
    35  Cl   5.125979   4.594005   4.130539   4.967161   3.079633
    36  H    2.410168   3.195885   5.279733   5.245051   4.883560
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960196   0.000000
    18  C    6.853131   7.292006   0.000000
    19  C    8.226769   8.683425   1.544440   0.000000
    20  C    8.141182   8.669250   2.459959   1.545545   0.000000
    21  H    8.908928   9.412459   2.182872   1.084095   2.180038
    22  H    8.756925   9.118113   2.174257   1.084181   2.189004
    23  C    6.693013   7.227294   2.312874   2.395355   1.525120
    24  H    8.567394   9.182655   3.090073   2.186306   1.085908
    25  H    8.815688   9.290884   3.303741   2.206929   1.082920
    26  C    6.429450   7.061558   3.668203   3.804321   2.632054
    27  N    5.982600   6.546989   1.481722   2.402474   2.371022
    28  H    6.601597   6.909419   1.084262   2.185407   3.075282
    29  H    6.967081   7.422755   1.082180   2.217029   3.313563
    30  H    6.350742   7.012243   2.012386   2.673541   2.568213
    31  O    5.426144   6.126600   4.136414   4.639581   3.688651
    32  O    7.561678   8.187660   4.635206   4.377402   2.920577
    33  H    7.556866   8.216618   5.460965   5.305866   3.866710
    34  Cu   4.000243   4.650122   3.165694   4.400020   4.281377
    35  Cl   5.029851   5.844432   4.040144   5.121327   5.116164
    36  H    6.551553   6.961876   2.595608   2.769614   2.141699
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750094   0.000000
    23  C    3.226454   3.048893   0.000000
    24  H    2.337720   2.990281   2.154856   0.000000
    25  H    2.851855   2.377698   2.175045   1.755490   0.000000
    26  C    4.488069   4.506080   1.501915   2.793248   3.084691
    27  N    3.042499   3.231881   1.472124   2.804618   3.309849
    28  H    2.991432   2.335555   2.722770   3.911815   3.688240
    29  H    2.386135   2.852022   3.248742   3.716695   4.227012
    30  H    2.976256   3.680480   2.016082   2.592266   3.619242
    31  O    5.293110   5.395258   2.369288   3.804388   4.253172
    32  O    4.984582   4.982647   2.368891   2.881184   3.004289
    33  H    5.883189   5.937530   3.208533   3.734321   3.953180
    34  Cu   5.015869   5.123469   2.969633   4.631149   5.113244
    35  Cl   5.285038   6.076658   4.247487   5.017191   6.138567
    36  H    3.781277   3.069221   1.089877   3.027946   2.394104
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420467   0.000000
    28  H    4.090605   2.095228   0.000000
    29  H    4.465749   2.104910   1.757898   0.000000
    30  H    2.615071   1.014390   2.893468   2.262637   0.000000
    31  O    1.212443   2.698099   4.500481   4.778171   2.824911
    32  O    1.309744   3.566801   5.082280   5.479060   3.654908
    33  H    1.875719   4.267286   5.898440   6.258156   4.286246
    34  Cu   3.068347   2.035191   3.329772   3.428471   2.374347
    35  Cl   4.212365   3.083867   4.643572   3.779333   2.568982
    36  H    2.077744   2.080796   2.553838   3.638473   2.904625
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.228200   0.000000
    33  H    2.325314   0.963262   0.000000
    34  Cu   2.457560   4.371869   4.724388   0.000000
    35  Cl   3.602649   5.341726   5.597792   2.285129   0.000000
    36  H    2.814403   2.829913   3.623178   3.221900   4.935546
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.07D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.501350   -2.493981    0.352578
      2          6           0       -1.092752   -2.142367   -0.115683
      3          6           0       -3.403735   -1.786523   -0.648906
      4          1           0       -2.675426   -2.115067    1.356377
      5          1           0       -2.659315   -3.565831    0.372194
      6          6           0       -2.649982   -0.480060   -0.910544
      7          1           0       -4.416560   -1.647574   -0.287101
      8          1           0       -3.462457   -2.338162   -1.581443
      9          7           0       -1.211562   -0.825552   -0.838537
     10          1           0       -0.707596   -2.879905   -0.809701
     11          1           0       -0.406849   -2.049332    0.714577
     12          1           0       -0.881405   -0.952895   -1.782879
     13          6           0       -2.912415    0.607390    0.107550
     14          1           0       -2.882500   -0.052283   -1.882442
     15          8           0       -1.992634    1.189962    0.658362
     16          8           0       -4.132870    0.961985    0.386285
     17          1           0       -4.800432    0.468740   -0.096463
     18          6           0        2.223082    0.069123   -2.015812
     19          6           0        3.650412   -0.495387   -1.844481
     20          6           0        3.753410   -0.916094   -0.360867
     21          1           0        4.397109    0.252947   -2.084689
     22          1           0        3.805229   -1.338673   -2.508070
     23          6           0        2.300764   -0.860937    0.100397
     24          1           0        4.352118   -0.209691    0.206353
     25          1           0        4.181963   -1.901821   -0.228951
     26          6           0        1.961014   -0.721043    1.556677
     27          7           0        1.721316    0.273956   -0.636764
     28          1           0        1.575661   -0.643120   -2.514991
     29          1           0        2.182496    1.006218   -2.555553
     30          1           0        2.179393    1.112182   -0.295401
     31          8           0        0.953479   -0.149558    1.914864
     32          8           0        2.801407   -1.307477    2.372313
     33          1           0        2.494856   -1.227609    3.281995
     34         29           0       -0.161609    0.790962   -0.062913
     35         17           0        0.473213    2.972403    0.182297
     36          1           0        1.791730   -1.765744   -0.231329
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4877010      0.2537705      0.2187920
 Leave Link  202 at Mon Apr 11 20:05:19 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2164.7133492580 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2545
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     176
 GePol: Fraction of low-weight points (<1% of avg)   =       6.92%
 GePol: Cavity surface area                          =    337.061 Ang**2
 GePol: Cavity volume                                =    369.278 Ang**3
 Leave Link  301 at Mon Apr 11 20:05:19 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.55D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  3.61D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   483   483   483   483   483 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Mon Apr 11 20:05:20 2022, MaxMem=  1073741824 cpu:        10.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Apr 11 20:05:20 2022, MaxMem=  1073741824 cpu:         2.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-46666.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000209   -0.000015   -0.000016 Ang=   0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Mon Apr 11 20:05:22 2022, MaxMem=  1073741824 cpu:        23.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      741497 IEndB=      741497 NGot=  1073741824 MDV=  1073254624
 LenX=  1073254624 LenY=  1073016968
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19431075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2517.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.73D-15 for   2030     79.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2517.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.31D-12 for   2092   2031.
 E= -2902.31889692207    
 DIIS: error= 1.37D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.31889692207     IErMin= 1 ErrMin= 1.37D-04
 ErrMax= 1.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.30D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.488 Goal=   None    Shift=    0.000
 Gap=     0.489 Goal=   None    Shift=    0.000
 RMSDP=5.06D-05 MaxDP=5.70D-03              OVMax= 1.85D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.87D-05    CP:  1.00D+00
 E= -2902.31889823408     Delta-E=       -0.000001312005 Rises=F Damp=F
 DIIS: error= 3.56D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.31889823408     IErMin= 2 ErrMin= 3.56D-06
 ErrMax= 3.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 2.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-01 0.101D+01
 Coeff:     -0.142D-01 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.65D-06 MaxDP=1.37D-03 DE=-1.31D-06 OVMax= 4.19D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.25D-06    CP:  1.00D+00  1.12D+00
 E= -2902.31889827850     Delta-E=       -0.000000044422 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.31889827850     IErMin= 3 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 1.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.794D-02 0.333D+00 0.675D+00
 Coeff:     -0.794D-02 0.333D+00 0.675D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.93D-06 MaxDP=5.38D-04 DE=-4.44D-08 OVMax= 1.95D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  1.00D+00  1.10D+00  6.22D-01
 E= -2902.31889828594     Delta-E=       -0.000000007439 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31889828594     IErMin= 4 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 4.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-03-0.109D+00 0.334D+00 0.775D+00
 Coeff:     -0.162D-03-0.109D+00 0.334D+00 0.775D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=2.51D-04 DE=-7.44D-09 OVMax= 1.38D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.04D-07    CP:  1.00D+00  1.11D+00  8.77D-01  7.81D-01
 E= -2902.31889828905     Delta-E=       -0.000000003110 Rises=F Damp=F
 DIIS: error= 9.87D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31889828905     IErMin= 5 ErrMin= 9.87D-07
 ErrMax= 9.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 1.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-03-0.744D-01 0.157D+00 0.430D+00 0.487D+00
 Coeff:      0.232D-03-0.744D-01 0.157D+00 0.430D+00 0.487D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.74D-07 MaxDP=1.30D-04 DE=-3.11D-09 OVMax= 6.04D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.99D-07    CP:  1.00D+00  1.11D+00  8.37D-01  9.40D-01  5.10D-01
 E= -2902.31889828949     Delta-E=       -0.000000000437 Rises=F Damp=F
 DIIS: error= 8.68D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31889828949     IErMin= 6 ErrMin= 8.68D-07
 ErrMax= 8.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-10 BMatP= 1.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.571D-04 0.176D-01-0.638D-01-0.134D+00 0.435D-01 0.114D+01
 Coeff:      0.571D-04 0.176D-01-0.638D-01-0.134D+00 0.435D-01 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.21D-07 MaxDP=1.87D-05 DE=-4.37D-10 OVMax= 1.39D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  1.00D+00  1.11D+00  8.53D-01  9.45D-01  7.42D-01
                    CP:  1.12D+00
 E= -2902.31889829039     Delta-E=       -0.000000000904 Rises=F Damp=F
 DIIS: error= 7.65D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31889829039     IErMin= 7 ErrMin= 7.65D-07
 ErrMax= 7.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 4.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-03 0.646D-01-0.151D+00-0.386D+00-0.337D+00 0.617D+00
 Coeff-Com:  0.119D+01
 Coeff:     -0.140D-03 0.646D-01-0.151D+00-0.386D+00-0.337D+00 0.617D+00
 Coeff:      0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.67D-07 MaxDP=1.20D-04 DE=-9.04D-10 OVMax= 2.14D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.11D+00  8.54D-01  1.01D+00  8.07D-01
                    CP:  2.14D+00  1.92D+00
 E= -2902.31889829144     Delta-E=       -0.000000001051 Rises=F Damp=F
 DIIS: error= 5.72D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31889829144     IErMin= 8 ErrMin= 5.72D-07
 ErrMax= 5.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 3.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-03 0.642D-02 0.866D-02-0.550D-02-0.162D+00-0.935D+00
 Coeff-Com:  0.445D+00 0.164D+01
 Coeff:     -0.108D-03 0.642D-02 0.866D-02-0.550D-02-0.162D+00-0.935D+00
 Coeff:      0.445D+00 0.164D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.00D-07 MaxDP=1.51D-04 DE=-1.05D-09 OVMax= 3.33D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.02D-07    CP:  1.00D+00  1.12D+00  8.62D-01  1.06D+00  1.02D+00
                    CP:  3.00D+00  3.00D+00  2.38D+00
 E= -2902.31889829246     Delta-E=       -0.000000001020 Rises=F Damp=F
 DIIS: error= 2.86D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31889829246     IErMin= 9 ErrMin= 2.86D-07
 ErrMax= 2.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-11 BMatP= 1.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-04-0.358D-01 0.974D-01 0.230D+00 0.125D+00-0.918D+00
 Coeff-Com: -0.454D+00 0.880D+00 0.108D+01
 Coeff:      0.252D-04-0.358D-01 0.974D-01 0.230D+00 0.125D+00-0.918D+00
 Coeff:     -0.454D+00 0.880D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.04D-07 MaxDP=1.05D-04 DE=-1.02D-09 OVMax= 2.46D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.97D-07    CP:  1.00D+00  1.12D+00  8.70D-01  1.08D+00  1.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.50D+00
 E= -2902.31889829268     Delta-E=       -0.000000000218 Rises=F Damp=F
 DIIS: error= 7.77D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31889829268     IErMin=10 ErrMin= 7.77D-08
 ErrMax= 7.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 7.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.337D-04-0.109D-01 0.226D-01 0.579D-01 0.810D-01-0.160D-01
 Coeff-Com: -0.201D+00-0.209D+00 0.288D+00 0.988D+00
 Coeff:      0.337D-04-0.109D-01 0.226D-01 0.579D-01 0.810D-01-0.160D-01
 Coeff:     -0.201D+00-0.209D+00 0.288D+00 0.988D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=2.56D-05 DE=-2.18D-10 OVMax= 7.24D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.73D-08    CP:  1.00D+00  1.12D+00  8.77D-01  1.07D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.97D+00  1.24D+00
 E= -2902.31889829281     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 3.77D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31889829281     IErMin=11 ErrMin= 3.77D-08
 ErrMax= 3.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 1.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-05 0.310D-02-0.963D-02-0.222D-01-0.210D-02 0.121D+00
 Coeff-Com:  0.339D-01-0.162D+00-0.975D-01 0.164D+00 0.972D+00
 Coeff:      0.221D-05 0.310D-02-0.963D-02-0.222D-01-0.210D-02 0.121D+00
 Coeff:      0.339D-01-0.162D+00-0.975D-01 0.164D+00 0.972D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.09D-08 MaxDP=1.73D-05 DE=-1.25D-10 OVMax= 1.66D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.39D-08    CP:  1.00D+00  1.12D+00  8.76D-01  1.07D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.14D+00
 E= -2902.31889829267     Delta-E=        0.000000000138 Rises=F Damp=F
 DIIS: error= 3.47D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2902.31889829281     IErMin=12 ErrMin= 3.47D-08
 ErrMax= 3.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 2.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.601D-05 0.312D-02-0.742D-02-0.184D-01-0.149D-01 0.370D-01
 Coeff-Com:  0.534D-01-0.131D-01-0.814D-01-0.143D+00 0.298D+00 0.887D+00
 Coeff:     -0.601D-05 0.312D-02-0.742D-02-0.184D-01-0.149D-01 0.370D-01
 Coeff:      0.534D-01-0.131D-01-0.814D-01-0.143D+00 0.298D+00 0.887D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.21D-08 MaxDP=1.99D-06 DE= 1.38D-10 OVMax= 8.32D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.67D-09    CP:  1.00D+00  1.12D+00  8.76D-01  1.07D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.24D+00  1.21D+00
 E= -2902.31889829280     Delta-E=       -0.000000000137 Rises=F Damp=F
 DIIS: error= 3.14D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2902.31889829281     IErMin=13 ErrMin= 3.14D-08
 ErrMax= 3.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-13 BMatP= 1.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-05-0.329D-02 0.999D-02 0.229D-01 0.593D-02-0.123D+00
 Coeff-Com: -0.321D-01 0.147D+00 0.106D+00-0.135D+00-0.945D+00-0.138D+00
 Coeff-Com:  0.208D+01
 Coeff:     -0.142D-05-0.329D-02 0.999D-02 0.229D-01 0.593D-02-0.123D+00
 Coeff:     -0.321D-01 0.147D+00 0.106D+00-0.135D+00-0.945D+00-0.138D+00
 Coeff:      0.208D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.15D-08 MaxDP=2.53D-06 DE=-1.37D-10 OVMax= 1.92D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.00D+00  1.12D+00  8.75D-01  1.07D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.28D+00
                    CP:  1.37D+00  1.48D+00  2.97D+00
 E= -2902.31889829277     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 2.01D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -2902.31889829281     IErMin=14 ErrMin= 2.01D-08
 ErrMax= 2.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-13 BMatP= 9.63D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.531D-05-0.430D-02 0.110D-01 0.268D-01 0.142D-01-0.779D-01
 Coeff-Com: -0.690D-01 0.747D-01 0.114D+00 0.817D-01-0.656D+00-0.855D+00
 Coeff-Com:  0.823D+00 0.152D+01
 Coeff:      0.531D-05-0.430D-02 0.110D-01 0.268D-01 0.142D-01-0.779D-01
 Coeff:     -0.690D-01 0.747D-01 0.114D+00 0.817D-01-0.656D+00-0.855D+00
 Coeff:      0.823D+00 0.152D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.58D-08 MaxDP=7.33D-06 DE= 3.37D-11 OVMax= 2.33D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.72D-08    CP:  1.00D+00  1.12D+00  8.74D-01  1.08D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.27D+00
                    CP:  1.31D+00  1.80D+00  3.00D+00  2.13D+00
 E= -2902.31889829277     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 6.64D-09 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=11 EnMin= -2902.31889829281     IErMin=15 ErrMin= 6.64D-09
 ErrMax= 6.64D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 4.62D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-05-0.105D-02 0.221D-02 0.596D-02 0.371D-02 0.290D-02
 Coeff-Com: -0.260D-01-0.689D-02 0.206D-01 0.810D-01-0.299D-01-0.357D+00
 Coeff-Com: -0.223D+00 0.699D+00 0.829D+00
 Coeff:      0.289D-05-0.105D-02 0.221D-02 0.596D-02 0.371D-02 0.290D-02
 Coeff:     -0.260D-01-0.689D-02 0.206D-01 0.810D-01-0.299D-01-0.357D+00
 Coeff:     -0.223D+00 0.699D+00 0.829D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=4.36D-06 DE=-1.82D-12 OVMax= 7.76D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.41D-09    CP:  1.00D+00  1.12D+00  8.73D-01  1.08D+00  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.27D+00
                    CP:  1.22D+00  1.80D+00  3.00D+00  2.63D+00  1.38D+00
 E= -2902.31889829280     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 2.55D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2902.31889829281     IErMin=16 ErrMin= 2.55D-09
 ErrMax= 2.55D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-14 BMatP= 1.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-06 0.715D-03-0.205D-02-0.463D-02-0.292D-02 0.236D-01
 Coeff-Com:  0.628D-02-0.221D-01-0.231D-01 0.128D-01 0.164D+00 0.804D-01
 Coeff-Com: -0.312D+00-0.128D+00 0.365D+00 0.843D+00
 Coeff:     -0.170D-06 0.715D-03-0.205D-02-0.463D-02-0.292D-02 0.236D-01
 Coeff:      0.628D-02-0.221D-01-0.231D-01 0.128D-01 0.164D+00 0.804D-01
 Coeff:     -0.312D+00-0.128D+00 0.365D+00 0.843D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.33D-09 MaxDP=1.89D-06 DE=-3.00D-11 OVMax= 2.49D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.09D-09    CP:  1.00D+00  1.12D+00  8.73D-01  1.08D+00  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.27D+00
                    CP:  1.15D+00  1.68D+00  3.00D+00  2.86D+00  1.57D+00
                    CP:  1.61D+00
 E= -2902.31889829274     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 1.13D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=11 EnMin= -2902.31889829281     IErMin=17 ErrMin= 1.13D-09
 ErrMax= 1.13D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-15 BMatP= 3.03D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.566D-06 0.393D-03-0.100D-02-0.234D-02-0.192D-02 0.711D-02
 Coeff-Com:  0.543D-02-0.439D-02-0.105D-01-0.993D-02 0.507D-01 0.835D-01
 Coeff-Com: -0.449D-01-0.163D+00-0.413D-01 0.254D+00 0.879D+00
 Coeff:     -0.566D-06 0.393D-03-0.100D-02-0.234D-02-0.192D-02 0.711D-02
 Coeff:      0.543D-02-0.439D-02-0.105D-01-0.993D-02 0.507D-01 0.835D-01
 Coeff:     -0.449D-01-0.163D+00-0.413D-01 0.254D+00 0.879D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.79D-09 MaxDP=8.56D-07 DE= 6.28D-11 OVMax= 5.93D-08

 Error on total polarization charges =  0.01551
 SCF Done:  E(UBHandHLYP) =  -2902.31889829     A.U. after   17 cycles
            NFock= 17  Conv=0.38D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892801457042D+03 PE=-1.119150179556D+04 EE= 3.231668090973D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Apr 11 20:09:44 2022, MaxMem=  1073741824 cpu:      4163.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.12117438D+03


 **** Warning!!: The largest beta MO coefficient is  0.11650460D+03

 Leave Link  801 at Mon Apr 11 20:09:45 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Mon Apr 11 20:09:46 2022, MaxMem=  1073741824 cpu:        12.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Apr 11 20:09:46 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     250
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Apr 11 20:18:21 2022, MaxMem=  1073741824 cpu:      8194.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.49D+02 3.19D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.17D+01 6.86D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.14D-01 1.77D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.95D-03 4.98D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.06D-05 5.96D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 4.72D-07 5.41D-05.
    106 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.68D-09 3.92D-06.
     42 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 4.38D-11 4.16D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 3.46D-13 2.81D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 1.01D-14 5.35D-09.
      3 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 7.12D-15 7.07D-09.
      2 vectors produced by pass 11 Test12= 6.73D-14 1.00D-09 XBig12= 2.05D-15 2.37D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   807 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.04 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Apr 11 21:02:28 2022, MaxMem=  1073741824 cpu:     42281.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     250
 Leave Link  701 at Mon Apr 11 21:02:42 2022, MaxMem=  1073741824 cpu:       209.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Apr 11 21:02:42 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Apr 11 21:09:17 2022, MaxMem=  1073741824 cpu:      6303.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.46993256D+00-5.56818280D+00-2.63403226D+00
 Polarizability= 2.23115685D+02-2.04924059D+00 2.05315243D+02
                 1.80872210D-01 3.47176193D+00 1.86682393D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000839    0.000005557    0.000012332
      2        6           0.000002119    0.000004205    0.000007202
      3        6           0.000002615    0.000003517    0.000013600
      4        1          -0.000001485    0.000010965    0.000012809
      5        1           0.000002482    0.000006723    0.000017290
      6        6           0.000001225    0.000001691    0.000006141
      7        1           0.000001291    0.000006535    0.000014095
      8        1           0.000005246    0.000000037    0.000014517
      9        7           0.000000593   -0.000000077    0.000005367
     10        1           0.000004325    0.000000057    0.000009946
     11        1          -0.000000274    0.000005569    0.000006188
     12        1           0.000004731   -0.000003931    0.000004749
     13        6          -0.000004610    0.000006680    0.000000819
     14        1           0.000002198   -0.000002484    0.000005020
     15        8          -0.000002903    0.000005228   -0.000001864
     16        8          -0.000004123    0.000009233    0.000003655
     17        1          -0.000001934    0.000007650    0.000007000
     18        6           0.000002694   -0.000009414   -0.000008538
     19        6           0.000003159   -0.000011619   -0.000008841
     20        6           0.000000106   -0.000005534   -0.000007756
     21        1           0.000002661   -0.000013397   -0.000013480
     22        1           0.000005795   -0.000013922   -0.000005916
     23        6          -0.000000819   -0.000001922   -0.000005208
     24        1          -0.000001628   -0.000004888   -0.000012314
     25        1           0.000001340   -0.000005760   -0.000005007
     26        6          -0.000004221    0.000004350   -0.000002862
     27        7          -0.000001105   -0.000003799   -0.000007172
     28        1           0.000004296   -0.000010572   -0.000003697
     29        1           0.000002914   -0.000011877   -0.000011116
     30        1          -0.000001341   -0.000001774   -0.000012042
     31        8          -0.000008579    0.000006989   -0.000003897
     32        8          -0.000005357    0.000006440   -0.000003789
     33        1          -0.000007153    0.000010745   -0.000004057
     34       29          -0.000000114    0.000000875   -0.000010420
     35       17          -0.000006883    0.000001224   -0.000013711
     36        1           0.000001902   -0.000003299    0.000000957
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017290 RMS     0.000006869
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Apr 11 21:09:17 2022, MaxMem=  1073741824 cpu:         1.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000004031 RMS     0.000000733
 Search for a local minimum.
 Step number   8 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .73331D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.52D-07 DEPred=-8.15D-08 R=-4.32D+00
 Trust test=-4.32D+00 RLast= 6.28D-03 DXMaxT set to 3.38D-01
 ITU= -1  1  1  0 -1  1  1  0
     Eigenvalues ---    0.00062   0.00075   0.00224   0.00330   0.00383
     Eigenvalues ---    0.00520   0.00588   0.01076   0.01284   0.01368
     Eigenvalues ---    0.01580   0.01726   0.02006   0.02037   0.02153
     Eigenvalues ---    0.02415   0.02574   0.02923   0.03370   0.03568
     Eigenvalues ---    0.03864   0.04070   0.04173   0.04208   0.04287
     Eigenvalues ---    0.04397   0.04449   0.04458   0.04581   0.04620
     Eigenvalues ---    0.04842   0.04850   0.05118   0.05190   0.05426
     Eigenvalues ---    0.05519   0.05571   0.05812   0.05963   0.06325
     Eigenvalues ---    0.06393   0.06560   0.06579   0.06720   0.06769
     Eigenvalues ---    0.07042   0.07204   0.07417   0.07719   0.08830
     Eigenvalues ---    0.09011   0.09407   0.09556   0.10436   0.10535
     Eigenvalues ---    0.11852   0.14598   0.15778   0.16424   0.16537
     Eigenvalues ---    0.16940   0.19340   0.21740   0.22553   0.23251
     Eigenvalues ---    0.24130   0.24432   0.24740   0.24940   0.25534
     Eigenvalues ---    0.26032   0.26899   0.28293   0.30307   0.30756
     Eigenvalues ---    0.30848   0.31780   0.32924   0.33583   0.35269
     Eigenvalues ---    0.35688   0.35823   0.36042   0.36052   0.36250
     Eigenvalues ---    0.36278   0.36442   0.36645   0.36677   0.36844
     Eigenvalues ---    0.36946   0.37228   0.37504   0.41053   0.45467
     Eigenvalues ---    0.47731   0.51058   0.51384   0.55082   0.55877
     Eigenvalues ---    0.81477   0.89599
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-3.85772540D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  5.42D-04 SmlDif=  1.00D-05
 RMS Error=  0.3589156143D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.95480    0.03218    0.01437   -0.00197    0.00062
 Iteration  1 RMS(Cart)=  0.00011904 RMS(Int)=  0.00000044
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000044
 ITry= 1 IFail=0 DXMaxC= 8.70D-04 DCOld= 1.00D+10 DXMaxT= 3.38D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88271   0.00000   0.00000   0.00000   0.00000   2.88271
    R2        2.87696   0.00000   0.00000   0.00000   0.00000   2.87696
    R3        2.05406   0.00000   0.00000   0.00000   0.00000   2.05406
    R4        2.04772   0.00000   0.00000   0.00000   0.00000   2.04772
    R5        2.84756   0.00000   0.00000   0.00000   0.00000   2.84756
    R6        2.04752   0.00000   0.00000   0.00000   0.00000   2.04752
    R7        2.04270   0.00000   0.00000   0.00000   0.00000   2.04270
    R8        2.89285   0.00000   0.00000  -0.00001   0.00000   2.89285
    R9        2.04931   0.00000   0.00000   0.00000   0.00000   2.04931
   R10        2.05049   0.00000   0.00000   0.00000   0.00000   2.05049
   R11        2.79884   0.00000   0.00000   0.00000   0.00000   2.79884
   R12        2.85838   0.00000   0.00001   0.00000   0.00001   2.85839
   R13        2.05420   0.00000   0.00000   0.00000   0.00000   2.05420
   R14        1.90572   0.00000   0.00000   0.00000   0.00000   1.90573
   R15        3.92641   0.00000   0.00004   0.00001   0.00006   3.92646
   R16        2.30576   0.00000   0.00000   0.00000   0.00000   2.30576
   R17        2.45878   0.00000   0.00000   0.00000   0.00000   2.45878
   R18        3.79458   0.00000  -0.00003   0.00000  -0.00003   3.79455
   R19        1.81451   0.00000   0.00000   0.00000   0.00000   1.81451
   R20        2.91857   0.00000   0.00000   0.00000   0.00000   2.91857
   R21        2.80005   0.00000   0.00000   0.00000   0.00000   2.80004
   R22        2.04896   0.00000   0.00000   0.00000   0.00000   2.04896
   R23        2.04502   0.00000   0.00000   0.00000   0.00000   2.04502
   R24        2.92066   0.00000   0.00000   0.00000   0.00001   2.92066
   R25        2.04864   0.00000   0.00000   0.00000   0.00000   2.04864
   R26        2.04881   0.00000   0.00000   0.00000   0.00000   2.04881
   R27        2.88206   0.00000   0.00000   0.00000   0.00000   2.88206
   R28        2.05207   0.00000   0.00000   0.00000   0.00000   2.05207
   R29        2.04642   0.00000   0.00000   0.00000   0.00000   2.04642
   R30        2.83821   0.00000   0.00000   0.00000   0.00000   2.83820
   R31        2.78191   0.00000   0.00000  -0.00001  -0.00001   2.78190
   R32        2.05957   0.00000   0.00000   0.00000   0.00000   2.05957
   R33        2.29119   0.00000   0.00001   0.00000   0.00001   2.29119
   R34        2.47506   0.00000  -0.00001   0.00000  -0.00001   2.47505
   R35        1.91692   0.00000   0.00000   0.00000   0.00000   1.91692
   R36        3.84595   0.00000  -0.00002  -0.00001  -0.00003   3.84592
   R37        1.82030   0.00000   0.00000   0.00000   0.00000   1.82030
   R38        4.31827   0.00000   0.00001   0.00000   0.00001   4.31828
    A1        1.81139   0.00000   0.00000   0.00000   0.00000   1.81140
    A2        1.92944   0.00000   0.00000   0.00000   0.00000   1.92944
    A3        1.94783   0.00000   0.00000   0.00000   0.00000   1.94783
    A4        1.92898   0.00000   0.00000   0.00000   0.00000   1.92898
    A5        1.96617   0.00000   0.00000   0.00000   0.00000   1.96617
    A6        1.88048   0.00000   0.00000   0.00000   0.00000   1.88047
    A7        1.85029   0.00000   0.00000   0.00000   0.00000   1.85029
    A8        1.94761   0.00000   0.00000   0.00000   0.00000   1.94761
    A9        1.94980   0.00000  -0.00001   0.00000   0.00000   1.94979
   A10        1.89189   0.00000   0.00000   0.00000   0.00000   1.89190
   A11        1.92120   0.00000   0.00000   0.00000   0.00001   1.92121
   A12        1.90182   0.00000   0.00000  -0.00001  -0.00001   1.90181
   A13        1.78971   0.00000   0.00000   0.00000   0.00000   1.78970
   A14        1.97540   0.00000  -0.00001   0.00000   0.00000   1.97540
   A15        1.94033   0.00000   0.00000   0.00000   0.00000   1.94033
   A16        1.99055   0.00000   0.00001   0.00000   0.00000   1.99055
   A17        1.88982   0.00000   0.00000   0.00000   0.00000   1.88982
   A18        1.87688   0.00000   0.00000   0.00000   0.00000   1.87688
   A19        1.84503   0.00000   0.00000   0.00000   0.00000   1.84503
   A20        1.99665   0.00000   0.00000  -0.00001  -0.00001   1.99664
   A21        1.96420   0.00000   0.00001   0.00000   0.00000   1.96421
   A22        1.87914   0.00000  -0.00001   0.00001   0.00000   1.87915
   A23        1.92091   0.00000   0.00000   0.00000   0.00000   1.92091
   A24        1.85642   0.00000   0.00000   0.00000   0.00000   1.85642
   A25        1.87942   0.00000   0.00000   0.00000   0.00000   1.87942
   A26        1.88919   0.00000  -0.00001   0.00001   0.00000   1.88919
   A27        2.04988   0.00000   0.00002   0.00001   0.00003   2.04991
   A28        1.87747   0.00000   0.00001   0.00000   0.00000   1.87747
   A29        1.90438   0.00000  -0.00001  -0.00002  -0.00003   1.90436
   A30        1.85706   0.00000  -0.00002   0.00001  -0.00001   1.85705
   A31        2.11334   0.00000   0.00000   0.00000   0.00000   2.11334
   A32        2.09770   0.00000   0.00001  -0.00001   0.00000   2.09770
   A33        2.07174   0.00000  -0.00001   0.00001   0.00000   2.07174
   A34        2.01568   0.00000   0.00002  -0.00002   0.00000   2.01569
   A35        1.98715   0.00000   0.00000   0.00000   0.00000   1.98715
   A36        1.83407   0.00000   0.00000   0.00000  -0.00001   1.83406
   A37        1.94207   0.00000   0.00001  -0.00001   0.00001   1.94208
   A38        1.98941   0.00000   0.00000   0.00000   0.00000   1.98941
   A39        1.89346   0.00000   0.00000   0.00000   0.00000   1.89345
   A40        1.90899   0.00000   0.00000   0.00000   0.00000   1.90900
   A41        1.89316   0.00000   0.00000   0.00000   0.00000   1.89316
   A42        1.84167   0.00000   0.00000   0.00000   0.00000   1.84167
   A43        1.93870   0.00000   0.00000   0.00000   0.00000   1.93870
   A44        1.92662   0.00000   0.00000   0.00000   0.00000   1.92662
   A45        1.93338   0.00000   0.00000   0.00000   0.00000   1.93338
   A46        1.94582   0.00000   0.00000   0.00000   0.00000   1.94582
   A47        1.87857   0.00000   0.00000   0.00000   0.00000   1.87857
   A48        1.78954   0.00000  -0.00001   0.00000  -0.00001   1.78953
   A49        1.94023   0.00000   0.00000   0.00000   0.00000   1.94023
   A50        1.97260   0.00000   0.00000   0.00000   0.00000   1.97260
   A51        1.92158   0.00000   0.00000   0.00000   0.00000   1.92158
   A52        1.95305   0.00000   0.00000   0.00000   0.00000   1.95305
   A53        1.88632   0.00000   0.00000   0.00000   0.00000   1.88633
   A54        2.10841   0.00000   0.00001   0.00001   0.00002   2.10843
   A55        1.82486   0.00000   0.00000   0.00000   0.00000   1.82486
   A56        1.89946   0.00000   0.00000   0.00000  -0.00001   1.89946
   A57        1.90147   0.00000  -0.00001   0.00000  -0.00001   1.90146
   A58        1.84086   0.00000   0.00000   0.00000   0.00000   1.84086
   A59        1.87943   0.00000   0.00000  -0.00001  -0.00001   1.87943
   A60        2.11570   0.00000  -0.00001   0.00000  -0.00001   2.11569
   A61        2.00091   0.00000   0.00001   0.00000   0.00000   2.00091
   A62        2.16552   0.00000   0.00000   0.00000   0.00000   2.16552
   A63        1.79895   0.00000   0.00000  -0.00001  -0.00001   1.79895
   A64        1.84888   0.00000   0.00000   0.00000  -0.00001   1.84887
   A65        2.22792   0.00000   0.00003   0.00001   0.00004   2.22797
   A66        1.86584   0.00000   0.00000   0.00000  -0.00001   1.86583
   A67        2.00293   0.00000  -0.00004  -0.00002  -0.00005   2.00288
   A68        1.68403   0.00000   0.00001   0.00002   0.00003   1.68406
   A69        1.92493   0.00000   0.00001   0.00001   0.00001   1.92495
   A70        1.39783   0.00000   0.00000   0.00000   0.00000   1.39783
   A71        1.73617   0.00000   0.00003  -0.00001   0.00002   1.73619
   A72        2.74698   0.00000  -0.00018  -0.00008  -0.00025   2.74672
   A73        1.59589   0.00000   0.00001   0.00000   0.00001   1.59589
   A74        1.58654   0.00000   0.00001   0.00000   0.00002   1.58656
   A75        3.13400   0.00000   0.00003  -0.00001   0.00002   3.13402
   A76        3.23865   0.00000   0.00008  -0.00002   0.00006   3.23871
    D1        0.46565   0.00000   0.00000   0.00000   0.00000   0.46565
    D2       -1.59071   0.00000   0.00000   0.00000   0.00000  -1.59071
    D3        2.55856   0.00000   0.00000   0.00001   0.00001   2.55857
    D4       -1.60293   0.00000   0.00000   0.00000   0.00000  -1.60292
    D5        2.62391   0.00000   0.00000   0.00000   0.00000   2.62391
    D6        0.48999   0.00000   0.00000   0.00001   0.00001   0.49000
    D7        2.58762   0.00000   0.00001   0.00000   0.00001   2.58762
    D8        0.53126   0.00000   0.00001   0.00000   0.00000   0.53127
    D9       -1.60266   0.00000   0.00001   0.00000   0.00001  -1.60264
   D10       -0.64846   0.00000   0.00000   0.00000  -0.00001  -0.64847
   D11       -2.80095   0.00000   0.00000   0.00000  -0.00001  -2.80096
   D12        1.36764   0.00000   0.00000   0.00000  -0.00001   1.36764
   D13        1.42043   0.00000   0.00000  -0.00001  -0.00001   1.42042
   D14       -0.73206   0.00000   0.00000   0.00000  -0.00001  -0.73207
   D15       -2.84665   0.00000   0.00000   0.00000  -0.00001  -2.84666
   D16       -2.75813   0.00000  -0.00001   0.00000  -0.00001  -2.75814
   D17        1.37257   0.00000  -0.00001   0.00000  -0.00001   1.37256
   D18       -0.74203   0.00000  -0.00001   0.00000  -0.00001  -0.74203
   D19       -0.09216   0.00000   0.00000   0.00000   0.00000  -0.09215
   D20       -2.11711   0.00000  -0.00001   0.00001   0.00000  -2.11712
   D21        2.06445   0.00000   0.00000  -0.00002  -0.00002   2.06444
   D22        2.00097   0.00000   0.00000   0.00000   0.00000   2.00097
   D23       -0.02399   0.00000  -0.00001   0.00000   0.00000  -0.02399
   D24       -2.12561   0.00000   0.00000  -0.00002  -0.00002  -2.12562
   D25       -2.20364   0.00000   0.00000   0.00000   0.00000  -2.20364
   D26        2.05459   0.00000   0.00000   0.00000  -0.00001   2.05458
   D27       -0.04703   0.00000   0.00001  -0.00003  -0.00002  -0.04705
   D28        0.60129   0.00000   0.00000   0.00001   0.00001   0.60130
   D29       -1.46310   0.00000   0.00001   0.00000   0.00001  -1.46309
   D30        2.69864   0.00000   0.00000   0.00001   0.00001   2.69865
   D31        2.74360   0.00000  -0.00001   0.00001   0.00000   2.74360
   D32        0.67921   0.00000   0.00001   0.00000   0.00000   0.67921
   D33       -1.44224   0.00000   0.00000   0.00001   0.00001  -1.44224
   D34       -1.45106   0.00000   0.00000   0.00001   0.00001  -1.45105
   D35        2.76774   0.00000   0.00001   0.00000   0.00001   2.76775
   D36        0.64629   0.00000   0.00000   0.00001   0.00001   0.64630
   D37       -0.31782   0.00000   0.00000  -0.00001  -0.00001  -0.31782
   D38        1.71483   0.00000   0.00000   0.00000   0.00000   1.71482
   D39       -2.56059   0.00000  -0.00002   0.00000  -0.00002  -2.56061
   D40        1.82339   0.00000   0.00000  -0.00001  -0.00001   1.82337
   D41       -2.42716   0.00000  -0.00001  -0.00001  -0.00001  -2.42717
   D42       -0.41938   0.00000  -0.00002   0.00000  -0.00003  -0.41941
   D43       -2.44328   0.00000  -0.00001   0.00000  -0.00001  -2.44330
   D44       -0.41064   0.00000  -0.00001   0.00000  -0.00001  -0.41065
   D45        1.59713   0.00000  -0.00003   0.00000  -0.00003   1.59710
   D46        2.24717   0.00000   0.00005  -0.00003   0.00001   2.24719
   D47       -0.92521   0.00000   0.00004  -0.00003   0.00001  -0.92521
   D48        0.20225   0.00000   0.00005  -0.00004   0.00002   0.20227
   D49       -2.97014   0.00000   0.00005  -0.00003   0.00001  -2.97013
   D50       -1.85638   0.00000   0.00006  -0.00004   0.00001  -1.85637
   D51        1.25441   0.00000   0.00005  -0.00004   0.00001   1.25442
   D52       -1.74622   0.00000   0.00000   0.00004   0.00003  -1.74618
   D53        1.29831   0.00000  -0.00008   0.00006  -0.00002   1.29829
   D54       -2.95594   0.00000  -0.00019  -0.00007  -0.00027  -2.95621
   D55        0.39770   0.00000   0.00001   0.00002   0.00003   0.39773
   D56       -2.84095   0.00000  -0.00007   0.00004  -0.00003  -2.84098
   D57       -0.81202   0.00000  -0.00018  -0.00009  -0.00027  -0.81229
   D58        2.41860   0.00000   0.00000   0.00002   0.00002   2.41862
   D59       -0.82006   0.00000  -0.00007   0.00003  -0.00004  -0.82010
   D60        1.20887   0.00000  -0.00019  -0.00009  -0.00028   1.20859
   D61        0.14401   0.00000  -0.00005   0.00006   0.00002   0.14403
   D62       -2.96723   0.00000  -0.00004   0.00006   0.00002  -2.96721
   D63        0.01317   0.00000  -0.00002   0.00001  -0.00001   0.01316
   D64        3.12470   0.00000  -0.00002   0.00001  -0.00002   3.12468
   D65       -0.30987   0.00000   0.00002  -0.00005  -0.00003  -0.30990
   D66        2.46369   0.00000  -0.00017  -0.00014  -0.00031   2.46339
   D67        0.24370   0.00000  -0.00001   0.00002   0.00001   0.24371
   D68       -1.85249   0.00000  -0.00001   0.00002   0.00001  -1.85248
   D69        2.34826   0.00000  -0.00001   0.00002   0.00001   2.34826
   D70       -1.80211   0.00000  -0.00001   0.00002   0.00002  -1.80209
   D71        2.38488   0.00000  -0.00001   0.00002   0.00001   2.38490
   D72        0.30244   0.00000  -0.00001   0.00002   0.00001   0.30246
   D73        2.33351   0.00000  -0.00001   0.00002   0.00001   2.33351
   D74        0.23731   0.00000  -0.00001   0.00002   0.00001   0.23732
   D75       -1.84513   0.00000  -0.00001   0.00002   0.00001  -1.84512
   D76       -0.63001   0.00000   0.00000  -0.00002  -0.00002  -0.63004
   D77        1.32705   0.00000  -0.00001  -0.00003  -0.00004   1.32701
   D78       -3.00777   0.00000   0.00003   0.00000   0.00003  -3.00774
   D79        1.44864   0.00000   0.00001  -0.00003  -0.00002   1.44862
   D80       -2.87748   0.00000   0.00000  -0.00004  -0.00003  -2.87751
   D81       -0.92911   0.00000   0.00004  -0.00001   0.00003  -0.92908
   D82       -2.77253   0.00000   0.00000  -0.00002  -0.00002  -2.77255
   D83       -0.81547   0.00000   0.00000  -0.00003  -0.00003  -0.81550
   D84        1.13290   0.00000   0.00003   0.00000   0.00003   1.13293
   D85        0.21960   0.00000   0.00002  -0.00001   0.00001   0.21961
   D86       -1.83322   0.00000   0.00002  -0.00001   0.00001  -1.83320
   D87        2.32517   0.00000   0.00002  -0.00001   0.00001   2.32518
   D88        2.31929   0.00000   0.00002  -0.00001   0.00001   2.31929
   D89        0.26647   0.00000   0.00002  -0.00001   0.00001   0.26648
   D90       -1.85833   0.00000   0.00002  -0.00001   0.00001  -1.85833
   D91       -1.87234   0.00000   0.00002  -0.00001   0.00001  -1.87233
   D92        2.35803   0.00000   0.00002   0.00000   0.00001   2.35804
   D93        0.23323   0.00000   0.00002  -0.00001   0.00001   0.23323
   D94       -2.76337   0.00000  -0.00001  -0.00001  -0.00002  -2.76339
   D95       -0.61575   0.00000  -0.00002  -0.00001  -0.00003  -0.61578
   D96        1.38865   0.00000  -0.00002  -0.00001  -0.00004   1.38861
   D97       -0.69735   0.00000  -0.00001  -0.00001  -0.00003  -0.69738
   D98        1.45027   0.00000  -0.00002  -0.00001  -0.00003   1.45024
   D99       -2.82852   0.00000  -0.00003  -0.00002  -0.00004  -2.82856
   D100       1.40080   0.00000  -0.00001  -0.00001  -0.00002   1.40079
   D101      -2.73476   0.00000  -0.00002   0.00000  -0.00002  -2.73478
   D102      -0.73036   0.00000  -0.00002  -0.00001  -0.00003  -0.73040
   D103       2.60811   0.00000   0.00000  -0.00003  -0.00002   2.60809
   D104      -0.58117   0.00000   0.00000  -0.00003  -0.00003  -0.58120
   D105       0.49742   0.00000   0.00001  -0.00003  -0.00003   0.49740
   D106      -2.69186   0.00000   0.00001  -0.00004  -0.00003  -2.69189
   D107      -1.51595   0.00000   0.00001  -0.00002  -0.00001  -1.51596
   D108       1.57795   0.00000   0.00001  -0.00003  -0.00002   1.57793
   D109       0.78658   0.00000   0.00002   0.00002   0.00003   0.78662
   D110      -1.15797   0.00000   0.00002   0.00002   0.00005  -1.15792
   D111      -3.00238   0.00000   0.00002   0.00001   0.00004  -3.00235
   D112       3.06301   0.00000   0.00003   0.00003   0.00005   3.06307
   D113       1.11846   0.00000   0.00003   0.00003   0.00007   1.11853
   D114      -0.72595   0.00000   0.00003   0.00002   0.00006  -0.72589
   D115      -1.23183   0.00000   0.00002   0.00002   0.00005  -1.23179
   D116       3.10680   0.00000   0.00003   0.00003   0.00006   3.10686
   D117       1.26239   0.00000   0.00003   0.00002   0.00005   1.26244
   D118      -3.07804   0.00000   0.00000   0.00001   0.00001  -3.07803
   D119       0.01432   0.00000   0.00000   0.00000   0.00000   0.01432
   D120       1.05613   0.00000  -0.00011   0.00000  -0.00011   1.05602
   D121      -1.73338   0.00000   0.00007   0.00009   0.00016  -1.73323
   D122      -1.24945   0.00000  -0.00009   0.00002  -0.00007  -1.24952
   D123       2.24422   0.00000   0.00008   0.00011   0.00019   2.24442
   D124       3.07884   0.00000  -0.00009   0.00002  -0.00006   3.07877
   D125       0.28932   0.00000   0.00009   0.00011   0.00020   0.28952
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000870     0.001800     YES
 RMS     Displacement     0.000119     0.001200     YES
 Predicted change in Energy=-1.408094D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5255         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.5224         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.087          -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0836         -DE/DX =    0.0                 !
 ! R5    R(2,9)                  1.5069         -DE/DX =    0.0                 !
 ! R6    R(2,10)                 1.0835         -DE/DX =    0.0                 !
 ! R7    R(2,11)                 1.0809         -DE/DX =    0.0                 !
 ! R8    R(3,6)                  1.5308         -DE/DX =    0.0                 !
 ! R9    R(3,7)                  1.0844         -DE/DX =    0.0                 !
 ! R10   R(3,8)                  1.0851         -DE/DX =    0.0                 !
 ! R11   R(6,9)                  1.4811         -DE/DX =    0.0                 !
 ! R12   R(6,13)                 1.5126         -DE/DX =    0.0                 !
 ! R13   R(6,14)                 1.087          -DE/DX =    0.0                 !
 ! R14   R(9,12)                 1.0085         -DE/DX =    0.0                 !
 ! R15   R(9,34)                 2.0778         -DE/DX =    0.0                 !
 ! R16   R(13,15)                1.2202         -DE/DX =    0.0                 !
 ! R17   R(13,16)                1.3011         -DE/DX =    0.0                 !
 ! R18   R(15,34)                2.008          -DE/DX =    0.0                 !
 ! R19   R(16,17)                0.9602         -DE/DX =    0.0                 !
 ! R20   R(18,19)                1.5444         -DE/DX =    0.0                 !
 ! R21   R(18,27)                1.4817         -DE/DX =    0.0                 !
 ! R22   R(18,28)                1.0843         -DE/DX =    0.0                 !
 ! R23   R(18,29)                1.0822         -DE/DX =    0.0                 !
 ! R24   R(19,20)                1.5455         -DE/DX =    0.0                 !
 ! R25   R(19,21)                1.0841         -DE/DX =    0.0                 !
 ! R26   R(19,22)                1.0842         -DE/DX =    0.0                 !
 ! R27   R(20,23)                1.5251         -DE/DX =    0.0                 !
 ! R28   R(20,24)                1.0859         -DE/DX =    0.0                 !
 ! R29   R(20,25)                1.0829         -DE/DX =    0.0                 !
 ! R30   R(23,26)                1.5019         -DE/DX =    0.0                 !
 ! R31   R(23,27)                1.4721         -DE/DX =    0.0                 !
 ! R32   R(23,36)                1.0899         -DE/DX =    0.0                 !
 ! R33   R(26,31)                1.2124         -DE/DX =    0.0                 !
 ! R34   R(26,32)                1.3097         -DE/DX =    0.0                 !
 ! R35   R(27,30)                1.0144         -DE/DX =    0.0                 !
 ! R36   R(27,34)                2.0352         -DE/DX =    0.0                 !
 ! R37   R(32,33)                0.9633         -DE/DX =    0.0                 !
 ! R38   R(34,35)                2.2851         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              103.7853         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              110.5488         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.6023         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              110.5226         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              112.6533         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              107.7433         -DE/DX =    0.0                 !
 ! A7    A(1,2,9)              106.014          -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             111.59           -DE/DX =    0.0                 !
 ! A9    A(1,2,11)             111.7151         -DE/DX =    0.0                 !
 ! A10   A(9,2,10)             108.3975         -DE/DX =    0.0                 !
 ! A11   A(9,2,11)             110.0765         -DE/DX =    0.0                 !
 ! A12   A(10,2,11)            108.9662         -DE/DX =    0.0                 !
 ! A13   A(1,3,6)              102.5426         -DE/DX =    0.0                 !
 ! A14   A(1,3,7)              113.182          -DE/DX =    0.0                 !
 ! A15   A(1,3,8)              111.1728         -DE/DX =    0.0                 !
 ! A16   A(6,3,7)              114.0501         -DE/DX =    0.0                 !
 ! A17   A(6,3,8)              108.2786         -DE/DX =    0.0                 !
 ! A18   A(7,3,8)              107.5373         -DE/DX =    0.0                 !
 ! A19   A(3,6,9)              105.7124         -DE/DX =    0.0                 !
 ! A20   A(3,6,13)             114.3995         -DE/DX =    0.0                 !
 ! A21   A(3,6,14)             112.5406         -DE/DX =    0.0                 !
 ! A22   A(9,6,13)             107.6669         -DE/DX =    0.0                 !
 ! A23   A(9,6,14)             110.0601         -DE/DX =    0.0                 !
 ! A24   A(13,6,14)            106.3651         -DE/DX =    0.0                 !
 ! A25   A(2,9,6)              107.6828         -DE/DX =    0.0                 !
 ! A26   A(2,9,12)             108.2428         -DE/DX =    0.0                 !
 ! A27   A(2,9,34)             117.4494         -DE/DX =    0.0                 !
 ! A28   A(6,9,12)             107.5709         -DE/DX =    0.0                 !
 ! A29   A(6,9,34)             109.1132         -DE/DX =    0.0                 !
 ! A30   A(12,9,34)            106.4015         -DE/DX =    0.0                 !
 ! A31   A(6,13,15)            121.0856         -DE/DX =    0.0                 !
 ! A32   A(6,13,16)            120.1894         -DE/DX =    0.0                 !
 ! A33   A(15,13,16)           118.702          -DE/DX =    0.0                 !
 ! A34   A(13,15,34)           115.4902         -DE/DX =    0.0                 !
 ! A35   A(13,16,17)           113.8553         -DE/DX =    0.0                 !
 ! A36   A(19,18,27)           105.0843         -DE/DX =    0.0                 !
 ! A37   A(19,18,28)           111.2724         -DE/DX =    0.0                 !
 ! A38   A(19,18,29)           113.985          -DE/DX =    0.0                 !
 ! A39   A(27,18,28)           108.487          -DE/DX =    0.0                 !
 ! A40   A(27,18,29)           109.3772         -DE/DX =    0.0                 !
 ! A41   A(28,18,29)           108.4701         -DE/DX =    0.0                 !
 ! A42   A(18,19,20)           105.5198         -DE/DX =    0.0                 !
 ! A43   A(18,19,21)           111.0793         -DE/DX =    0.0                 !
 ! A44   A(18,19,22)           110.3875         -DE/DX =    0.0                 !
 ! A45   A(20,19,21)           110.7747         -DE/DX =    0.0                 !
 ! A46   A(20,19,22)           111.4875         -DE/DX =    0.0                 !
 ! A47   A(21,19,22)           107.6341         -DE/DX =    0.0                 !
 ! A48   A(19,20,23)           102.5332         -DE/DX =    0.0                 !
 ! A49   A(19,20,24)           111.1668         -DE/DX =    0.0                 !
 ! A50   A(19,20,25)           113.0218         -DE/DX =    0.0                 !
 ! A51   A(23,20,24)           110.0986         -DE/DX =    0.0                 !
 ! A52   A(23,20,25)           111.9013         -DE/DX =    0.0                 !
 ! A53   A(24,20,25)           108.0783         -DE/DX =    0.0                 !
 ! A54   A(20,23,26)           120.8028         -DE/DX =    0.0                 !
 ! A55   A(20,23,27)           104.5569         -DE/DX =    0.0                 !
 ! A56   A(20,23,36)           108.8312         -DE/DX =    0.0                 !
 ! A57   A(26,23,27)           108.9465         -DE/DX =    0.0                 !
 ! A58   A(26,23,36)           105.4737         -DE/DX =    0.0                 !
 ! A59   A(27,23,36)           107.6837         -DE/DX =    0.0                 !
 ! A60   A(23,26,31)           121.2205         -DE/DX =    0.0                 !
 ! A61   A(23,26,32)           114.6435         -DE/DX =    0.0                 !
 ! A62   A(31,26,32)           124.0749         -DE/DX =    0.0                 !
 ! A63   A(18,27,23)           103.0725         -DE/DX =    0.0                 !
 ! A64   A(18,27,30)           105.933          -DE/DX =    0.0                 !
 ! A65   A(18,27,34)           127.6506         -DE/DX =    0.0                 !
 ! A66   A(23,27,30)           106.9047         -DE/DX =    0.0                 !
 ! A67   A(23,27,34)           114.7596         -DE/DX =    0.0                 !
 ! A68   A(30,27,34)            96.4877         -DE/DX =    0.0                 !
 ! A69   A(26,32,33)           110.2906         -DE/DX =    0.0                 !
 ! A70   A(9,34,15)             80.0896         -DE/DX =    0.0                 !
 ! A71   A(9,34,27)             99.4755         -DE/DX =    0.0                 !
 ! A72   A(9,34,35)            157.3902         -DE/DX =    0.0                 !
 ! A73   A(15,34,35)            91.4376         -DE/DX =    0.0                 !
 ! A74   A(27,34,35)            90.902          -DE/DX =    0.0                 !
 ! A75   L(15,34,27,9,-1)      179.565          -DE/DX =    0.0                 !
 ! A76   L(15,34,27,9,-2)      185.5612         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,9)             26.6796         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,10)           -91.1408         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,11)           146.5946         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,9)            -91.8409         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,10)           150.3387         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,11)            28.0741         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,9)            148.2596         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,10)            30.4392         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,11)           -91.8254         -DE/DX =    0.0                 !
 ! D10   D(2,1,3,6)            -37.1542         -DE/DX =    0.0                 !
 ! D11   D(2,1,3,7)           -160.4827         -DE/DX =    0.0                 !
 ! D12   D(2,1,3,8)             78.3601         -DE/DX =    0.0                 !
 ! D13   D(4,1,3,6)             81.3844         -DE/DX =    0.0                 !
 ! D14   D(4,1,3,7)            -41.9441         -DE/DX =    0.0                 !
 ! D15   D(4,1,3,8)           -163.1013         -DE/DX =    0.0                 !
 ! D16   D(5,1,3,6)           -158.0292         -DE/DX =    0.0                 !
 ! D17   D(5,1,3,7)             78.6423         -DE/DX =    0.0                 !
 ! D18   D(5,1,3,8)            -42.515          -DE/DX =    0.0                 !
 ! D19   D(1,2,9,6)             -5.2801         -DE/DX =    0.0                 !
 ! D20   D(1,2,9,12)          -121.3016         -DE/DX =    0.0                 !
 ! D21   D(1,2,9,34)           118.2845         -DE/DX =    0.0                 !
 ! D22   D(10,2,9,6)           114.647          -DE/DX =    0.0                 !
 ! D23   D(10,2,9,12)           -1.3744         -DE/DX =    0.0                 !
 ! D24   D(10,2,9,34)         -121.7883         -DE/DX =    0.0                 !
 ! D25   D(11,2,9,6)          -126.2594         -DE/DX =    0.0                 !
 ! D26   D(11,2,9,12)          117.7191         -DE/DX =    0.0                 !
 ! D27   D(11,2,9,34)           -2.6948         -DE/DX =    0.0                 !
 ! D28   D(1,3,6,9)             34.4515         -DE/DX =    0.0                 !
 ! D29   D(1,3,6,13)           -83.8292         -DE/DX =    0.0                 !
 ! D30   D(1,3,6,14)           154.6205         -DE/DX =    0.0                 !
 ! D31   D(7,3,6,9)            157.1964         -DE/DX =    0.0                 !
 ! D32   D(7,3,6,13)            38.9157         -DE/DX =    0.0                 !
 ! D33   D(7,3,6,14)           -82.6345         -DE/DX =    0.0                 !
 ! D34   D(8,3,6,9)            -83.1395         -DE/DX =    0.0                 !
 ! D35   D(8,3,6,13)           158.5798         -DE/DX =    0.0                 !
 ! D36   D(8,3,6,14)            37.0295         -DE/DX =    0.0                 !
 ! D37   D(3,6,9,2)            -18.2095         -DE/DX =    0.0                 !
 ! D38   D(3,6,9,12)            98.2523         -DE/DX =    0.0                 !
 ! D39   D(3,6,9,34)          -146.7109         -DE/DX =    0.0                 !
 ! D40   D(13,6,9,2)           104.4724         -DE/DX =    0.0                 !
 ! D41   D(13,6,9,12)         -139.0658         -DE/DX =    0.0                 !
 ! D42   D(13,6,9,34)          -24.029          -DE/DX =    0.0                 !
 ! D43   D(14,6,9,2)          -139.9898         -DE/DX =    0.0                 !
 ! D44   D(14,6,9,12)          -23.528          -DE/DX =    0.0                 !
 ! D45   D(14,6,9,34)           91.5088         -DE/DX =    0.0                 !
 ! D46   D(3,6,13,15)          128.7536         -DE/DX =    0.0                 !
 ! D47   D(3,6,13,16)          -53.0109         -DE/DX =    0.0                 !
 ! D48   D(9,6,13,15)           11.5881         -DE/DX =    0.0                 !
 ! D49   D(9,6,13,16)         -170.1765         -DE/DX =    0.0                 !
 ! D50   D(14,6,13,15)        -106.3628         -DE/DX =    0.0                 !
 ! D51   D(14,6,13,16)          71.8726         -DE/DX =    0.0                 !
 ! D52   D(2,9,34,15)         -100.051          -DE/DX =    0.0                 !
 ! D53   D(2,9,34,27)           74.3879         -DE/DX =    0.0                 !
 ! D54   D(2,9,34,35)         -169.363          -DE/DX =    0.0                 !
 ! D55   D(6,9,34,15)           22.7866         -DE/DX =    0.0                 !
 ! D56   D(6,9,34,27)         -162.7746         -DE/DX =    0.0                 !
 ! D57   D(6,9,34,35)          -46.5254         -DE/DX =    0.0                 !
 ! D58   D(12,9,34,15)         138.5753         -DE/DX =    0.0                 !
 ! D59   D(12,9,34,27)         -46.9859         -DE/DX =    0.0                 !
 ! D60   D(12,9,34,35)          69.2633         -DE/DX =    0.0                 !
 ! D61   D(6,13,15,34)           8.2512         -DE/DX =    0.0                 !
 ! D62   D(16,13,15,34)       -170.01           -DE/DX =    0.0                 !
 ! D63   D(6,13,16,17)           0.7547         -DE/DX =    0.0                 !
 ! D64   D(15,13,16,17)        179.0319         -DE/DX =    0.0                 !
 ! D65   D(13,15,34,9)         -17.7542         -DE/DX =    0.0                 !
 ! D66   D(13,15,34,35)        141.1593         -DE/DX =    0.0                 !
 ! D67   D(27,18,19,20)         13.9632         -DE/DX =    0.0                 !
 ! D68   D(27,18,19,21)       -106.1398         -DE/DX =    0.0                 !
 ! D69   D(27,18,19,22)        134.5452         -DE/DX =    0.0                 !
 ! D70   D(28,18,19,20)       -103.2532         -DE/DX =    0.0                 !
 ! D71   D(28,18,19,21)        136.6438         -DE/DX =    0.0                 !
 ! D72   D(28,18,19,22)         17.3288         -DE/DX =    0.0                 !
 ! D73   D(29,18,19,20)        133.7001         -DE/DX =    0.0                 !
 ! D74   D(29,18,19,21)         13.5971         -DE/DX =    0.0                 !
 ! D75   D(29,18,19,22)       -105.7179         -DE/DX =    0.0                 !
 ! D76   D(19,18,27,23)        -36.0971         -DE/DX =    0.0                 !
 ! D77   D(19,18,27,30)         76.0343         -DE/DX =    0.0                 !
 ! D78   D(19,18,27,34)       -172.3326         -DE/DX =    0.0                 !
 ! D79   D(28,18,27,23)         83.0012         -DE/DX =    0.0                 !
 ! D80   D(28,18,27,30)       -164.8674         -DE/DX =    0.0                 !
 ! D81   D(28,18,27,34)        -53.2343         -DE/DX =    0.0                 !
 ! D82   D(29,18,27,23)       -158.8542         -DE/DX =    0.0                 !
 ! D83   D(29,18,27,30)        -46.7228         -DE/DX =    0.0                 !
 ! D84   D(29,18,27,34)         64.9103         -DE/DX =    0.0                 !
 ! D85   D(18,19,20,23)         12.5822         -DE/DX =    0.0                 !
 ! D86   D(18,19,20,24)       -105.0355         -DE/DX =    0.0                 !
 ! D87   D(18,19,20,25)        133.2223         -DE/DX =    0.0                 !
 ! D88   D(21,19,20,23)        132.8853         -DE/DX =    0.0                 !
 ! D89   D(21,19,20,24)         15.2676         -DE/DX =    0.0                 !
 ! D90   D(21,19,20,25)       -106.4746         -DE/DX =    0.0                 !
 ! D91   D(22,19,20,23)       -107.2772         -DE/DX =    0.0                 !
 ! D92   D(22,19,20,24)        135.1051         -DE/DX =    0.0                 !
 ! D93   D(22,19,20,25)         13.3629         -DE/DX =    0.0                 !
 ! D94   D(19,20,23,26)       -158.3295         -DE/DX =    0.0                 !
 ! D95   D(19,20,23,27)        -35.2801         -DE/DX =    0.0                 !
 ! D96   D(19,20,23,36)         79.5637         -DE/DX =    0.0                 !
 ! D97   D(24,20,23,26)        -39.9552         -DE/DX =    0.0                 !
 ! D98   D(24,20,23,27)         83.0943         -DE/DX =    0.0                 !
 ! D99   D(24,20,23,36)       -162.062          -DE/DX =    0.0                 !
 ! D100  D(25,20,23,26)         80.2602         -DE/DX =    0.0                 !
 ! D101  D(25,20,23,27)       -156.6904         -DE/DX =    0.0                 !
 ! D102  D(25,20,23,36)        -41.8467         -DE/DX =    0.0                 !
 ! D103  D(20,23,26,31)        149.4338         -DE/DX =    0.0                 !
 ! D104  D(20,23,26,32)        -33.2986         -DE/DX =    0.0                 !
 ! D105  D(27,23,26,31)         28.5003         -DE/DX =    0.0                 !
 ! D106  D(27,23,26,32)       -154.2321         -DE/DX =    0.0                 !
 ! D107  D(36,23,26,31)        -86.8576         -DE/DX =    0.0                 !
 ! D108  D(36,23,26,32)         90.41           -DE/DX =    0.0                 !
 ! D109  D(20,23,27,18)         45.0678         -DE/DX =    0.0                 !
 ! D110  D(20,23,27,30)        -66.3467         -DE/DX =    0.0                 !
 ! D111  D(20,23,27,34)       -172.0238         -DE/DX =    0.0                 !
 ! D112  D(26,23,27,18)        175.4977         -DE/DX =    0.0                 !
 ! D113  D(26,23,27,30)         64.0832         -DE/DX =    0.0                 !
 ! D114  D(26,23,27,34)        -41.5939         -DE/DX =    0.0                 !
 ! D115  D(36,23,27,18)        -70.5788         -DE/DX =    0.0                 !
 ! D116  D(36,23,27,30)        178.0067         -DE/DX =    0.0                 !
 ! D117  D(36,23,27,34)         72.3296         -DE/DX =    0.0                 !
 ! D118  D(23,26,32,33)       -176.3585         -DE/DX =    0.0                 !
 ! D119  D(31,26,32,33)          0.8204         -DE/DX =    0.0                 !
 ! D120  D(18,27,34,9)          60.5116         -DE/DX =    0.0                 !
 ! D121  D(18,27,34,35)        -99.3156         -DE/DX =    0.0                 !
 ! D122  D(23,27,34,9)         -71.5881         -DE/DX =    0.0                 !
 ! D123  D(23,27,34,35)        128.5846         -DE/DX =    0.0                 !
 ! D124  D(30,27,34,9)         176.4043         -DE/DX =    0.0                 !
 ! D125  D(30,27,34,35)         16.577          -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    4       0.141 Angstoms.
 Leave Link  103 at Mon Apr 11 21:09:17 2022, MaxMem=  1073741824 cpu:         3.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.424401    2.517360   -0.406656
      2          6           0       -1.030404    2.140571    0.085127
      3          6           0       -3.355639    1.844975    0.592575
      4          1           0       -2.594102    2.128183   -1.407273
      5          1           0       -2.557511    3.592131   -0.443370
      6          6           0       -2.635453    0.525602    0.882454
      7          1           0       -4.366612    1.723910    0.219345
      8          1           0       -3.413777    2.411085    1.516436
      9          7           0       -1.188686    0.837266    0.824707
     10          1           0       -0.637474    2.879019    0.773801
     11          1           0       -0.336122    2.020117   -0.734576
     12          1           0       -0.867950    0.970567    1.771470
     13          6           0       -2.909520   -0.570052   -0.123707
     14          1           0       -2.890267    0.117159    1.857076
     15          8           0       -1.996270   -1.181184   -0.654058
     16          8           0       -4.134067   -0.900782   -0.413617
     17          1           0       -4.796350   -0.385647    0.053279
     18          6           0        2.209042   -0.118273    2.059854
     19          6           0        3.651023    0.411161    1.899587
     20          6           0        3.782825    0.808162    0.411726
     21          1           0        4.377215   -0.350431    2.160133
     22          1           0        3.816510    1.260115    2.553300
     23          6           0        2.335388    0.779427   -0.067952
     24          1           0        4.372490    0.080302   -0.137557
     25          1           0        4.235510    1.781912    0.271719
     26          6           0        2.011401    0.626477   -1.526509
     27          7           0        1.720608   -0.331354    0.677273
     28          1           0        1.571695    0.615557    2.540380
     29          1           0        2.140023   -1.046390    2.612076
     30          1           0        2.163749   -1.184565    0.353787
     31          8           0        0.995764    0.072963   -1.889995
     32          8           0        2.875491    1.181947   -2.339056
     33          1           0        2.578992    1.096064   -3.251517
     34         29           0       -0.166077   -0.813607    0.085788
     35         17           0        0.421742   -3.012189   -0.120414
     36          1           0        1.842958    1.700214    0.244291
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525467   0.000000
     3  C    1.522421   2.398249   0.000000
     4  H    1.086964   2.161611   2.158596   0.000000
     5  H    1.083605   2.172186   2.182371   1.753166   0.000000
     6  C    2.381900   2.412475   1.530831   2.795144   3.341778
     7  H    2.189434   3.364804   1.084446   2.439491   2.683708
     8  H    2.165281   2.793258   1.085071   3.049586   2.443134
     9  N    2.421975   1.506863   2.401052   2.936562   3.327309
    10  H    2.171954   1.083499   2.913848   3.024769   2.382557
    11  H    2.171564   1.080949   3.302951   2.358531   2.736896
    12  H    3.091819   2.058897   2.888422   3.797906   3.825276
    13  C    3.138075   3.304871   2.558210   3.004581   4.189256
    14  H    3.332038   3.270029   2.191092   3.845505   4.180695
    15  O    3.731451   3.537421   3.543955   3.446251   4.810812
    16  O    3.821871   4.373934   3.026145   3.540265   4.761584
    17  H    3.776921   4.534880   2.709643   3.647253   4.591490
    18  C    5.873587   4.415420   6.080537   6.335434   6.538598
    19  C    6.831223   5.310263   7.270311   7.272213   7.358935
    20  C    6.490051   5.004913   7.215632   6.761391   6.977215
    21  H    7.815025   6.305005   8.189877   8.213963   8.391213
    22  H    7.020753   5.509960   7.458299   7.585224   7.419331
    23  C    5.078457   3.633827   5.827476   5.283256   5.656209
    24  H    7.225607   5.786671   7.960599   7.371526   7.775048
    25  H    6.734649   5.281412   7.598189   7.041486   7.066356
    26  C    4.950339   3.760643   5.897489   4.845616   5.553670
    27  N    5.145015   3.745547   5.523755   5.386221   5.912012
    28  H    5.317016   3.889068   5.439120   5.935138   5.900262
    29  H    6.530469   5.156918   6.529983   6.974598   7.274507
    30  H    5.944211   4.618584   6.300697   6.059107   6.763326
    31  O    4.457904   3.504493   5.313934   4.164624   5.206058
    32  O    5.797099   4.695918   6.918168   5.628502   6.238600
    33  H    5.928512   5.025130   7.110397   5.588148   6.363938
    34  Cu   4.054365   3.078024   4.183085   4.096177   5.040783
    35  Cl   6.225623   5.357417   6.194272   6.097110   7.252400
    36  H    4.393383   2.911264   5.212261   4.753769   4.839045
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.207389   0.000000
     8  H    2.136063   1.750014   0.000000
     9  N    1.481082   3.354373   2.811837   0.000000
    10  H    3.089060   3.943116   2.911757   2.115463   0.000000
    11  H    3.183595   4.152415   3.832998   2.134798   1.761740
    12  H    2.027908   3.900930   2.936217   1.008465   2.165791
    13  C    1.512591   2.739172   3.439698   2.416879   4.226559
    14  H    1.087035   2.728261   2.377434   2.116534   3.725108
    15  O    2.383809   3.849795   4.429985   2.629273   4.513353
    16  O    2.441355   2.709931   3.900305   3.637241   5.284223
    17  H    2.487445   2.159278   3.445873   3.886625   5.336051
    18  C    5.026925   7.072506   6.189430   3.739411   4.329012
    19  C    6.369257   8.296325   7.352408   4.975914   5.074340
    20  C    6.441716   8.202983   7.455255   4.988719   4.894751
    21  H    7.181741   9.193697   8.290952   5.845788   6.123592
    22  H    6.705151   8.522085   7.394381   5.312139   5.062158
    23  C    5.067243   6.774318   6.182677   3.635833   3.735605
    24  H    7.095771   8.899479   8.294227   5.694350   5.810604
    25  H    7.011522   8.602477   7.775396   5.533539   5.020130
    26  C    5.235125   6.703091   6.471237   3.976582   4.169162
    27  N    4.444293   6.441123   5.881078   3.138694   3.984515
    28  H    4.522930   6.471409   5.396972   3.257666   3.622773
    29  H    5.316758   7.465656   6.633193   4.221747   5.148066
    30  H    5.122158   7.150029   6.737154   3.943144   4.953380
    31  O    4.590980   5.994166   6.042735   3.567294   4.199670
    32  O    6.417119   7.699818   7.478670   5.161951   4.991077
    33  H    6.678740   7.789897   7.770195   5.556795   5.452317
    34  Cu   2.919928   4.909311   4.795097   2.077766   3.785639
    35  Cl   4.782066   6.743472   6.841227   4.278438   6.052098
    36  H    4.673663   6.209665   5.454994   3.205063   2.796874
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.768513   0.000000
    13  C    3.701961   3.183271   0.000000
    14  H    4.106283   2.196679   2.096695   0.000000
    15  O    3.607062   3.433122   1.220156   2.964914   0.000000
    16  O    4.801983   4.352479   1.301132   2.781957   2.169472
    17  H    5.128552   4.497091   1.904063   2.672012   2.995606
    18  C    4.342742   3.276677   5.583164   5.108767   5.116615
    19  C    5.042309   4.555268   6.935217   6.548032   6.399109
    20  C    4.443936   4.848194   6.853732   6.862701   6.204138
    21  H    6.017839   5.422901   7.639416   7.288812   7.016491
    22  H    5.350896   4.758073   7.466951   6.839001   7.073577
    23  C    3.020044   3.698835   5.416019   5.608190   4.790697
    24  H    5.127411   5.647934   7.311007   7.531769   6.513004
    25  H    4.687131   5.380784   7.532567   7.487420   6.962190
    26  C    2.842579   4.391552   5.254998   5.977826   4.482214
    27  N    3.428246   3.097240   4.704959   4.780509   4.038544
    28  H    4.042015   2.582463   5.346430   4.541410   5.114986
    29  H    5.170574   3.717880   5.762750   5.218015   5.272070
    30  H    4.207597   3.980655   5.132610   5.431155   4.280365
    31  O    2.626847   4.205407   4.334108   5.398494   3.471699
    32  O    3.686644   5.563673   6.437673   7.210081   5.670773
    33  H    3.960651   6.093238   6.533215   7.547765   5.732859
    34  Cu   2.954979   2.552926   2.762189   3.380089   2.008007
    35  Cl   5.125979   4.594005   4.130539   4.967161   3.079633
    36  H    2.410168   3.195885   5.279733   5.245051   4.883560
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960196   0.000000
    18  C    6.853131   7.292006   0.000000
    19  C    8.226769   8.683425   1.544440   0.000000
    20  C    8.141182   8.669250   2.459959   1.545545   0.000000
    21  H    8.908928   9.412459   2.182872   1.084095   2.180038
    22  H    8.756925   9.118113   2.174257   1.084181   2.189004
    23  C    6.693013   7.227294   2.312874   2.395355   1.525120
    24  H    8.567394   9.182655   3.090073   2.186306   1.085908
    25  H    8.815688   9.290884   3.303741   2.206929   1.082920
    26  C    6.429450   7.061558   3.668203   3.804321   2.632054
    27  N    5.982600   6.546989   1.481722   2.402474   2.371022
    28  H    6.601597   6.909419   1.084262   2.185407   3.075282
    29  H    6.967081   7.422755   1.082180   2.217029   3.313563
    30  H    6.350742   7.012243   2.012386   2.673541   2.568213
    31  O    5.426144   6.126600   4.136414   4.639581   3.688651
    32  O    7.561678   8.187660   4.635206   4.377402   2.920577
    33  H    7.556866   8.216618   5.460965   5.305866   3.866710
    34  Cu   4.000243   4.650122   3.165694   4.400020   4.281377
    35  Cl   5.029851   5.844432   4.040144   5.121327   5.116164
    36  H    6.551553   6.961876   2.595608   2.769614   2.141699
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750094   0.000000
    23  C    3.226454   3.048893   0.000000
    24  H    2.337720   2.990281   2.154856   0.000000
    25  H    2.851855   2.377698   2.175045   1.755490   0.000000
    26  C    4.488069   4.506080   1.501915   2.793248   3.084691
    27  N    3.042499   3.231881   1.472124   2.804618   3.309849
    28  H    2.991432   2.335555   2.722770   3.911815   3.688240
    29  H    2.386135   2.852022   3.248742   3.716695   4.227012
    30  H    2.976256   3.680480   2.016082   2.592266   3.619242
    31  O    5.293110   5.395258   2.369288   3.804388   4.253172
    32  O    4.984582   4.982647   2.368891   2.881184   3.004289
    33  H    5.883189   5.937530   3.208533   3.734321   3.953180
    34  Cu   5.015869   5.123469   2.969633   4.631149   5.113244
    35  Cl   5.285038   6.076658   4.247487   5.017191   6.138567
    36  H    3.781277   3.069221   1.089877   3.027946   2.394104
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420467   0.000000
    28  H    4.090605   2.095228   0.000000
    29  H    4.465749   2.104910   1.757898   0.000000
    30  H    2.615071   1.014390   2.893468   2.262637   0.000000
    31  O    1.212443   2.698099   4.500481   4.778171   2.824911
    32  O    1.309744   3.566801   5.082280   5.479060   3.654908
    33  H    1.875719   4.267286   5.898440   6.258156   4.286246
    34  Cu   3.068347   2.035191   3.329772   3.428471   2.374347
    35  Cl   4.212365   3.083867   4.643572   3.779333   2.568982
    36  H    2.077744   2.080796   2.553838   3.638473   2.904625
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.228200   0.000000
    33  H    2.325314   0.963262   0.000000
    34  Cu   2.457560   4.371869   4.724388   0.000000
    35  Cl   3.602649   5.341726   5.597792   2.285129   0.000000
    36  H    2.814403   2.829913   3.623178   3.221900   4.935546
                   36
    36  H    0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.32D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.501350   -2.493981    0.352578
      2          6           0       -1.092752   -2.142367   -0.115683
      3          6           0       -3.403735   -1.786523   -0.648906
      4          1           0       -2.675426   -2.115067    1.356377
      5          1           0       -2.659315   -3.565831    0.372194
      6          6           0       -2.649982   -0.480060   -0.910544
      7          1           0       -4.416560   -1.647574   -0.287101
      8          1           0       -3.462457   -2.338162   -1.581443
      9          7           0       -1.211562   -0.825552   -0.838537
     10          1           0       -0.707596   -2.879905   -0.809701
     11          1           0       -0.406849   -2.049332    0.714577
     12          1           0       -0.881405   -0.952895   -1.782879
     13          6           0       -2.912415    0.607390    0.107550
     14          1           0       -2.882500   -0.052283   -1.882442
     15          8           0       -1.992634    1.189962    0.658362
     16          8           0       -4.132870    0.961985    0.386285
     17          1           0       -4.800432    0.468740   -0.096463
     18          6           0        2.223082    0.069123   -2.015812
     19          6           0        3.650412   -0.495387   -1.844481
     20          6           0        3.753410   -0.916094   -0.360867
     21          1           0        4.397109    0.252947   -2.084689
     22          1           0        3.805229   -1.338673   -2.508070
     23          6           0        2.300764   -0.860937    0.100397
     24          1           0        4.352118   -0.209691    0.206353
     25          1           0        4.181963   -1.901821   -0.228951
     26          6           0        1.961014   -0.721043    1.556677
     27          7           0        1.721316    0.273956   -0.636764
     28          1           0        1.575661   -0.643120   -2.514991
     29          1           0        2.182496    1.006218   -2.555553
     30          1           0        2.179393    1.112182   -0.295401
     31          8           0        0.953479   -0.149558    1.914864
     32          8           0        2.801407   -1.307477    2.372313
     33          1           0        2.494856   -1.227609    3.281995
     34         29           0       -0.161609    0.790962   -0.062913
     35         17           0        0.473213    2.972403    0.182297
     36          1           0        1.791730   -1.765744   -0.231329
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4877010      0.2537705      0.2187920
 Leave Link  202 at Mon Apr 11 21:09:17 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42548-102.74988 -39.82623 -34.89067 -34.88455
 Alpha  occ. eigenvalues --  -34.85478 -19.80464 -19.78991 -19.76268 -19.73928
 Alpha  occ. eigenvalues --  -14.88663 -14.87985 -10.79868 -10.78206 -10.68466
 Alpha  occ. eigenvalues --  -10.67158 -10.64735 -10.64256 -10.62377 -10.61218
 Alpha  occ. eigenvalues --  -10.61079 -10.60425  -9.82778  -7.47845  -7.47535
 Alpha  occ. eigenvalues --   -7.47518  -4.80730  -3.25790  -3.24564  -3.18544
 Alpha  occ. eigenvalues --   -1.32262  -1.30483  -1.23128  -1.20720  -1.11414
 Alpha  occ. eigenvalues --   -1.10968  -0.92680  -0.91215  -0.89870  -0.89203
 Alpha  occ. eigenvalues --   -0.86903  -0.79509  -0.78785  -0.76048  -0.73461
 Alpha  occ. eigenvalues --   -0.71263  -0.70510  -0.66432  -0.65070  -0.64809
 Alpha  occ. eigenvalues --   -0.64510  -0.62545  -0.61451  -0.60147  -0.58725
 Alpha  occ. eigenvalues --   -0.58346  -0.57485  -0.56593  -0.55475  -0.55128
 Alpha  occ. eigenvalues --   -0.54843  -0.54408  -0.53437  -0.53078  -0.52528
 Alpha  occ. eigenvalues --   -0.51835  -0.49561  -0.48798  -0.48249  -0.46222
 Alpha  occ. eigenvalues --   -0.45877  -0.45404  -0.44367  -0.44206  -0.43963
 Alpha  occ. eigenvalues --   -0.43368  -0.42947  -0.42060  -0.41079  -0.40710
 Alpha  occ. eigenvalues --   -0.39344  -0.38453  -0.34861  -0.34512  -0.34300
 Alpha virt. eigenvalues --   -0.00766   0.00101   0.01096   0.01597   0.01905
 Alpha virt. eigenvalues --    0.02085   0.02947   0.03348   0.03808   0.04293
 Alpha virt. eigenvalues --    0.04846   0.05150   0.05301   0.05484   0.06482
 Alpha virt. eigenvalues --    0.06686   0.06991   0.07875   0.08541   0.08580
 Alpha virt. eigenvalues --    0.08881   0.09069   0.09771   0.09995   0.10485
 Alpha virt. eigenvalues --    0.10825   0.10914   0.11321   0.11712   0.12304
 Alpha virt. eigenvalues --    0.12743   0.13193   0.13348   0.13512   0.13726
 Alpha virt. eigenvalues --    0.14206   0.14364   0.14657   0.14861   0.15441
 Alpha virt. eigenvalues --    0.15615   0.15881   0.16098   0.16238   0.16690
 Alpha virt. eigenvalues --    0.17027   0.17208   0.17519   0.17898   0.18126
 Alpha virt. eigenvalues --    0.18498   0.18771   0.19043   0.19136   0.19180
 Alpha virt. eigenvalues --    0.19842   0.20000   0.20465   0.20906   0.21138
 Alpha virt. eigenvalues --    0.21257   0.21781   0.21932   0.22372   0.22439
 Alpha virt. eigenvalues --    0.22755   0.23192   0.24256   0.24693   0.25018
 Alpha virt. eigenvalues --    0.25241   0.25462   0.26284   0.26791   0.27439
 Alpha virt. eigenvalues --    0.27702   0.27913   0.28108   0.28844   0.29249
 Alpha virt. eigenvalues --    0.29835   0.30046   0.30623   0.31229   0.31362
 Alpha virt. eigenvalues --    0.31554   0.32086   0.32670   0.33176   0.33372
 Alpha virt. eigenvalues --    0.33455   0.33698   0.34323   0.34489   0.34937
 Alpha virt. eigenvalues --    0.35157   0.36187   0.36721   0.36740   0.37688
 Alpha virt. eigenvalues --    0.38135   0.38451   0.39201   0.39751   0.39886
 Alpha virt. eigenvalues --    0.40628   0.41007   0.41191   0.41970   0.42460
 Alpha virt. eigenvalues --    0.42931   0.43548   0.43934   0.44796   0.45129
 Alpha virt. eigenvalues --    0.45196   0.45610   0.46261   0.46596   0.47866
 Alpha virt. eigenvalues --    0.48256   0.48748   0.48858   0.49899   0.51248
 Alpha virt. eigenvalues --    0.51491   0.51928   0.53807   0.54840   0.55881
 Alpha virt. eigenvalues --    0.57179   0.57998   0.59877   0.60814   0.61771
 Alpha virt. eigenvalues --    0.65671   0.68440   0.71742   0.74776   0.75186
 Alpha virt. eigenvalues --    0.75889   0.77519   0.79034   0.79396   0.79760
 Alpha virt. eigenvalues --    0.80279   0.80588   0.81258   0.81885   0.82590
 Alpha virt. eigenvalues --    0.82903   0.83327   0.84142   0.84904   0.85719
 Alpha virt. eigenvalues --    0.86329   0.86954   0.88512   0.89034   0.89874
 Alpha virt. eigenvalues --    0.90985   0.91286   0.91941   0.93404   0.94426
 Alpha virt. eigenvalues --    0.95291   0.97529   0.97862   1.01043   1.02269
 Alpha virt. eigenvalues --    1.02473   1.03901   1.04712   1.06111   1.07722
 Alpha virt. eigenvalues --    1.08333   1.09112   1.10641   1.10861   1.11439
 Alpha virt. eigenvalues --    1.12700   1.13049   1.13746   1.14249   1.15886
 Alpha virt. eigenvalues --    1.16363   1.16519   1.19255   1.20544   1.21050
 Alpha virt. eigenvalues --    1.21621   1.22549   1.23719   1.24306   1.24767
 Alpha virt. eigenvalues --    1.25031   1.26776   1.27195   1.28539   1.29490
 Alpha virt. eigenvalues --    1.30772   1.32040   1.33254   1.33827   1.34368
 Alpha virt. eigenvalues --    1.35718   1.37881   1.38658   1.39037   1.41050
 Alpha virt. eigenvalues --    1.41603   1.42806   1.45124   1.47281   1.47925
 Alpha virt. eigenvalues --    1.48932   1.49793   1.50636   1.51267   1.52947
 Alpha virt. eigenvalues --    1.54629   1.56524   1.57832   1.59996   1.60847
 Alpha virt. eigenvalues --    1.61801   1.63642   1.65287   1.66491   1.67678
 Alpha virt. eigenvalues --    1.70862   1.72506   1.72970   1.74197   1.76847
 Alpha virt. eigenvalues --    1.77887   1.78520   1.79716   1.82173   1.82514
 Alpha virt. eigenvalues --    1.82678   1.85489   1.85756   1.86812   1.87019
 Alpha virt. eigenvalues --    1.89534   1.90724   1.91692   1.93066   1.94409
 Alpha virt. eigenvalues --    1.94835   1.96001   1.97179   1.97586   1.98663
 Alpha virt. eigenvalues --    2.00237   2.01234   2.02886   2.03941   2.05058
 Alpha virt. eigenvalues --    2.06970   2.07341   2.09051   2.10620   2.11058
 Alpha virt. eigenvalues --    2.12666   2.13047   2.15053   2.17408   2.18351
 Alpha virt. eigenvalues --    2.18492   2.20326   2.22475   2.22852   2.23701
 Alpha virt. eigenvalues --    2.24926   2.27270   2.27733   2.31225   2.31697
 Alpha virt. eigenvalues --    2.33770   2.34717   2.36355   2.38478   2.40392
 Alpha virt. eigenvalues --    2.40921   2.42421   2.43338   2.43661   2.45658
 Alpha virt. eigenvalues --    2.46033   2.46987   2.48016   2.48247   2.50026
 Alpha virt. eigenvalues --    2.50445   2.51171   2.52478   2.53120   2.53779
 Alpha virt. eigenvalues --    2.54254   2.55980   2.57016   2.57786   2.58438
 Alpha virt. eigenvalues --    2.59453   2.61532   2.61736   2.63147   2.64116
 Alpha virt. eigenvalues --    2.65603   2.66385   2.66573   2.67741   2.68443
 Alpha virt. eigenvalues --    2.69515   2.70520   2.70861   2.71494   2.72360
 Alpha virt. eigenvalues --    2.72659   2.73917   2.74641   2.75781   2.76311
 Alpha virt. eigenvalues --    2.78522   2.80737   2.82555   2.83806   2.85094
 Alpha virt. eigenvalues --    2.86002   2.87358   2.89437   2.89573   2.90461
 Alpha virt. eigenvalues --    2.92110   2.92697   2.93306   2.94378   2.97551
 Alpha virt. eigenvalues --    2.98235   2.99737   3.00514   3.01978   3.03940
 Alpha virt. eigenvalues --    3.06381   3.06765   3.08712   3.10182   3.11968
 Alpha virt. eigenvalues --    3.14868   3.16050   3.16891   3.18595   3.22985
 Alpha virt. eigenvalues --    3.25092   3.26761   3.37142   3.39840   3.42540
 Alpha virt. eigenvalues --    3.44788   3.47293   3.47858   3.50553   3.52570
 Alpha virt. eigenvalues --    3.56303   3.56568   3.57882   3.62112   3.65698
 Alpha virt. eigenvalues --    3.66062   3.67326   3.68061   3.70539   3.73631
 Alpha virt. eigenvalues --    3.75255   3.78418   3.97349   4.10666   4.25042
 Alpha virt. eigenvalues --    4.50400   4.53379   4.57377   4.58262   4.59648
 Alpha virt. eigenvalues --    4.62561   4.65855   4.66362   4.71179   4.72988
 Alpha virt. eigenvalues --    4.82320   4.91688   4.94424   4.96095   5.00680
 Alpha virt. eigenvalues --    5.05752   5.08335  41.39980
  Beta  occ. eigenvalues -- -325.42510-102.74923 -39.79781 -34.85402 -34.85274
  Beta  occ. eigenvalues --  -34.84704 -19.80460 -19.78991 -19.76082 -19.73931
  Beta  occ. eigenvalues --  -14.88451 -14.87728 -10.79869 -10.78205 -10.68470
  Beta  occ. eigenvalues --  -10.67163 -10.64743 -10.64260 -10.62376 -10.61209
  Beta  occ. eigenvalues --  -10.61077 -10.60416  -9.82714  -7.47627  -7.47494
  Beta  occ. eigenvalues --   -7.47481  -4.74299  -3.16498  -3.15413  -3.15211
  Beta  occ. eigenvalues --   -1.32146  -1.30484  -1.22860  -1.20720  -1.11094
  Beta  occ. eigenvalues --   -1.10661  -0.92556  -0.91059  -0.89847  -0.89160
  Beta  occ. eigenvalues --   -0.86375  -0.79349  -0.78755  -0.75864  -0.73373
  Beta  occ. eigenvalues --   -0.71169  -0.70452  -0.65570  -0.64841  -0.64550
  Beta  occ. eigenvalues --   -0.62952  -0.62281  -0.60252  -0.58435  -0.58009
  Beta  occ. eigenvalues --   -0.57349  -0.56702  -0.55312  -0.54233  -0.53385
  Beta  occ. eigenvalues --   -0.52900  -0.52142  -0.51794  -0.51618  -0.50764
  Beta  occ. eigenvalues --   -0.49185  -0.48637  -0.47951  -0.46031  -0.45906
  Beta  occ. eigenvalues --   -0.45256  -0.44484  -0.44139  -0.44015  -0.43397
  Beta  occ. eigenvalues --   -0.43026  -0.41765  -0.40937  -0.40709  -0.39798
  Beta  occ. eigenvalues --   -0.38756  -0.37186  -0.34300  -0.34254
  Beta virt. eigenvalues --   -0.04414  -0.00700   0.00154   0.01121   0.01601
  Beta virt. eigenvalues --    0.01920   0.02093   0.02992   0.03361   0.03822
  Beta virt. eigenvalues --    0.04299   0.04868   0.05182   0.05316   0.05492
  Beta virt. eigenvalues --    0.06517   0.06699   0.07034   0.07891   0.08572
  Beta virt. eigenvalues --    0.08610   0.08895   0.09077   0.09814   0.09995
  Beta virt. eigenvalues --    0.10510   0.10864   0.10937   0.11335   0.11729
  Beta virt. eigenvalues --    0.12374   0.12777   0.13218   0.13366   0.13534
  Beta virt. eigenvalues --    0.13796   0.14246   0.14392   0.14724   0.14884
  Beta virt. eigenvalues --    0.15458   0.15632   0.15901   0.16194   0.16251
  Beta virt. eigenvalues --    0.16706   0.17060   0.17236   0.17546   0.17934
  Beta virt. eigenvalues --    0.18134   0.18507   0.18797   0.19068   0.19148
  Beta virt. eigenvalues --    0.19228   0.19867   0.20024   0.20506   0.20925
  Beta virt. eigenvalues --    0.21145   0.21279   0.21837   0.21954   0.22391
  Beta virt. eigenvalues --    0.22461   0.22779   0.23259   0.24278   0.24720
  Beta virt. eigenvalues --    0.25073   0.25272   0.25506   0.26319   0.26866
  Beta virt. eigenvalues --    0.27460   0.27734   0.27949   0.28140   0.28900
  Beta virt. eigenvalues --    0.29278   0.29868   0.30097   0.30689   0.31281
  Beta virt. eigenvalues --    0.31384   0.31583   0.32122   0.32717   0.33213
  Beta virt. eigenvalues --    0.33394   0.33507   0.33712   0.34372   0.34531
  Beta virt. eigenvalues --    0.34984   0.35175   0.36227   0.36757   0.36794
  Beta virt. eigenvalues --    0.37722   0.38252   0.38498   0.39277   0.39791
  Beta virt. eigenvalues --    0.39958   0.40673   0.41111   0.41233   0.42037
  Beta virt. eigenvalues --    0.42515   0.43036   0.43593   0.43964   0.44856
  Beta virt. eigenvalues --    0.45149   0.45258   0.45698   0.46310   0.46646
  Beta virt. eigenvalues --    0.47944   0.48278   0.48805   0.48882   0.49939
  Beta virt. eigenvalues --    0.51322   0.51618   0.51983   0.53910   0.54907
  Beta virt. eigenvalues --    0.56008   0.57275   0.58110   0.60014   0.60893
  Beta virt. eigenvalues --    0.61893   0.66204   0.68563   0.71968   0.74814
  Beta virt. eigenvalues --    0.75242   0.76024   0.77590   0.79092   0.79434
  Beta virt. eigenvalues --    0.79803   0.80348   0.80671   0.81303   0.81931
  Beta virt. eigenvalues --    0.82616   0.82947   0.83359   0.84184   0.84963
  Beta virt. eigenvalues --    0.85834   0.86381   0.87000   0.88552   0.89106
  Beta virt. eigenvalues --    0.90302   0.91030   0.91344   0.92011   0.93459
  Beta virt. eigenvalues --    0.94478   0.95362   0.97613   0.97902   1.01100
  Beta virt. eigenvalues --    1.02366   1.02830   1.04047   1.04842   1.06206
  Beta virt. eigenvalues --    1.07890   1.08564   1.09241   1.10780   1.11095
  Beta virt. eigenvalues --    1.11570   1.13065   1.13135   1.13854   1.14333
  Beta virt. eigenvalues --    1.16009   1.16462   1.16659   1.19330   1.20635
  Beta virt. eigenvalues --    1.21133   1.21661   1.22577   1.23771   1.24370
  Beta virt. eigenvalues --    1.24812   1.25095   1.26818   1.27256   1.28574
  Beta virt. eigenvalues --    1.29565   1.30831   1.32117   1.33377   1.33898
  Beta virt. eigenvalues --    1.34416   1.35862   1.37927   1.38865   1.39098
  Beta virt. eigenvalues --    1.41174   1.41695   1.42869   1.45314   1.47319
  Beta virt. eigenvalues --    1.47952   1.48985   1.49852   1.50738   1.51329
  Beta virt. eigenvalues --    1.53043   1.54710   1.56622   1.57866   1.60066
  Beta virt. eigenvalues --    1.61083   1.61912   1.63737   1.65421   1.66513
  Beta virt. eigenvalues --    1.67766   1.70906   1.72565   1.73048   1.74320
  Beta virt. eigenvalues --    1.76966   1.77981   1.78654   1.79865   1.82278
  Beta virt. eigenvalues --    1.82726   1.82862   1.85593   1.85848   1.86920
  Beta virt. eigenvalues --    1.87101   1.89606   1.90807   1.91757   1.93141
  Beta virt. eigenvalues --    1.94500   1.94908   1.96102   1.97271   1.97718
  Beta virt. eigenvalues --    1.98760   2.00332   2.01316   2.03060   2.04016
  Beta virt. eigenvalues --    2.05179   2.07066   2.07407   2.09138   2.10691
  Beta virt. eigenvalues --    2.11153   2.12748   2.13100   2.15154   2.17469
  Beta virt. eigenvalues --    2.18511   2.18796   2.20416   2.22580   2.22979
  Beta virt. eigenvalues --    2.23782   2.24983   2.27453   2.28242   2.31455
  Beta virt. eigenvalues --    2.31954   2.33937   2.34909   2.36529   2.38626
  Beta virt. eigenvalues --    2.40547   2.41082   2.42509   2.43674   2.43892
  Beta virt. eigenvalues --    2.45953   2.46212   2.47149   2.48274   2.48712
  Beta virt. eigenvalues --    2.50280   2.50817   2.51488   2.52673   2.53492
  Beta virt. eigenvalues --    2.53947   2.54438   2.56236   2.57424   2.58062
  Beta virt. eigenvalues --    2.58770   2.59616   2.61695   2.61859   2.63267
  Beta virt. eigenvalues --    2.64248   2.65779   2.66553   2.66707   2.67993
  Beta virt. eigenvalues --    2.68697   2.70189   2.70641   2.71140   2.71777
  Beta virt. eigenvalues --    2.72543   2.73199   2.74058   2.74946   2.76200
  Beta virt. eigenvalues --    2.76595   2.78622   2.80860   2.82654   2.84310
  Beta virt. eigenvalues --    2.85347   2.86742   2.87790   2.89622   2.89760
  Beta virt. eigenvalues --    2.90759   2.92354   2.92853   2.93447   2.94923
  Beta virt. eigenvalues --    2.98038   2.98340   2.99841   3.00660   3.02207
  Beta virt. eigenvalues --    3.04354   3.06494   3.07230   3.09198   3.10919
  Beta virt. eigenvalues --    3.12321   3.15227   3.16545   3.17158   3.18922
  Beta virt. eigenvalues --    3.23080   3.25367   3.26777   3.37376   3.39908
  Beta virt. eigenvalues --    3.42549   3.44799   3.47305   3.47871   3.50568
  Beta virt. eigenvalues --    3.52590   3.56316   3.56590   3.57895   3.62148
  Beta virt. eigenvalues --    3.65704   3.66069   3.67338   3.68115   3.70575
  Beta virt. eigenvalues --    3.73680   3.75361   3.78456   3.97850   4.12395
  Beta virt. eigenvalues --    4.26593   4.50525   4.53410   4.57417   4.58311
  Beta virt. eigenvalues --    4.59762   4.62656   4.65963   4.66394   4.71232
  Beta virt. eigenvalues --    4.73030   4.82333   4.91719   4.94482   4.96118
  Beta virt. eigenvalues --    5.00791   5.05788   5.08412  41.41834
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.135823  -0.528709   0.103504   0.384690   0.396180  -0.237787
     2  C   -0.528709   6.571806  -0.145450  -0.096483  -0.021158  -0.162476
     3  C    0.103504  -0.145450   6.064804  -0.004585  -0.008308  -0.185936
     4  H    0.384690  -0.096483  -0.004585   0.569632  -0.037335   0.077309
     5  H    0.396180  -0.021158  -0.008308  -0.037335   0.502082  -0.046799
     6  C   -0.237787  -0.162476  -0.185936   0.077309  -0.046799   7.941295
     7  H    0.035065   0.012574   0.327197  -0.011191  -0.002296  -0.055005
     8  H   -0.072528  -0.018647   0.472574   0.021896  -0.012733  -0.058955
     9  N   -0.003308   0.029710  -0.172293  -0.012119   0.028375  -0.603784
    10  H   -0.029350   0.376471  -0.012432   0.019280  -0.015348   0.073973
    11  H   -0.030611   0.381762  -0.015590  -0.035508  -0.002710  -0.077902
    12  H    0.088071  -0.078688  -0.013952  -0.004407   0.006022  -0.245967
    13  C   -0.021056   0.111607   0.083888  -0.073706   0.032184  -1.411599
    14  H    0.000679   0.007564   0.001299   0.000778  -0.004502   0.553340
    15  O    0.017598   0.015806  -0.016645  -0.006298   0.001384  -0.090547
    16  O   -0.015096   0.007081  -0.019659   0.009759  -0.002057   0.001696
    17  H   -0.033012   0.018455   0.041452   0.004077   0.000354  -0.012744
    18  C    0.024041  -0.014032  -0.009321  -0.000021  -0.000034   0.025082
    19  C   -0.003232  -0.002731   0.001781  -0.000558   0.000118  -0.017473
    20  C   -0.015782  -0.027828  -0.008371  -0.001344  -0.000490   0.023299
    21  H   -0.000223   0.001225   0.000208  -0.000008  -0.000006  -0.000371
    22  H    0.001684   0.000323  -0.000252  -0.000026   0.000075  -0.001370
    23  C   -0.324741   0.185275  -0.019339  -0.005946  -0.005864   0.006115
    24  H   -0.000278   0.000269   0.000333   0.000040   0.000008  -0.001124
    25  H    0.000112  -0.000223  -0.000344  -0.000070  -0.000051   0.001433
    26  C    0.285976  -0.208527  -0.005119   0.003160   0.008571  -0.054886
    27  N    0.076054   0.027271  -0.023449   0.001688  -0.000185   0.116472
    28  H   -0.013939   0.021044   0.002855   0.000556  -0.000985   0.042416
    29  H    0.002083  -0.004347  -0.000201   0.000069   0.000037  -0.003263
    30  H    0.004295   0.002380   0.000492   0.000225   0.000078   0.004077
    31  O    0.002583  -0.017324  -0.000985   0.000884  -0.000122   0.006457
    32  O    0.001060   0.006507  -0.000089  -0.000209   0.000288  -0.000389
    33  H    0.002822  -0.001233  -0.000177  -0.000079   0.000153  -0.001199
    34  Cu   0.095252  -0.408344  -0.192054   0.014755  -0.010248   0.673881
    35  Cl   0.015446  -0.030550  -0.010039  -0.000121  -0.000022  -0.008525
    36  H   -0.037921   0.033234   0.009347   0.001360  -0.000014  -0.018585
               7          8          9         10         11         12
     1  C    0.035065  -0.072528  -0.003308  -0.029350  -0.030611   0.088071
     2  C    0.012574  -0.018647   0.029710   0.376471   0.381762  -0.078688
     3  C    0.327197   0.472574  -0.172293  -0.012432  -0.015590  -0.013952
     4  H   -0.011191   0.021896  -0.012119   0.019280  -0.035508  -0.004407
     5  H   -0.002296  -0.012733   0.028375  -0.015348  -0.002710   0.006022
     6  C   -0.055005  -0.058955  -0.603784   0.073973  -0.077902  -0.245967
     7  H    0.546152  -0.047341   0.016218   0.001474  -0.002290   0.000395
     8  H   -0.047341   0.545525  -0.004394   0.010395  -0.001862  -0.005804
     9  N    0.016218  -0.004394   7.827315  -0.043524  -0.080407   0.439215
    10  H    0.001474   0.010395  -0.043524   0.538594  -0.056822  -0.026057
    11  H   -0.002290  -0.001862  -0.080407  -0.056822   0.770970  -0.007859
    12  H    0.000395  -0.005804   0.439215  -0.026057  -0.007859   0.407379
    13  C    0.006454  -0.018474   0.406672  -0.028433   0.040819   0.086303
    14  H    0.009990  -0.016803  -0.102816   0.004463   0.001979  -0.033439
    15  O    0.004231  -0.002632   0.007062  -0.000733  -0.007504   0.002849
    16  O    0.002309   0.001506  -0.009518   0.001188  -0.001539   0.000067
    17  H   -0.003475   0.005898   0.011228   0.000013  -0.001910   0.002198
    18  C    0.000714  -0.000992   0.000570  -0.001147  -0.006543   0.007298
    19  C   -0.000075  -0.000250   0.030393  -0.000601   0.012321   0.005166
    20  C   -0.000106  -0.000029  -0.038590  -0.002434   0.045413  -0.020095
    21  H   -0.000002   0.000002  -0.000051   0.000134   0.000678  -0.001588
    22  H    0.000009  -0.000066   0.000963  -0.000724  -0.001215   0.004278
    23  C   -0.005761   0.002786  -0.100234   0.004949   0.296607  -0.031763
    24  H   -0.000016   0.000029  -0.000107  -0.000271  -0.000876   0.000863
    25  H    0.000025  -0.000032  -0.000853   0.000119   0.002529  -0.001356
    26  C    0.004477  -0.004286   0.151006  -0.006460  -0.344192   0.038674
    27  N    0.002179  -0.001441   0.021094  -0.000259  -0.057934  -0.005282
    28  H    0.000009   0.001020  -0.031159   0.004647   0.004948  -0.043027
    29  H   -0.000042   0.000087  -0.000720   0.000021  -0.000282   0.006568
    30  H    0.000216  -0.000068   0.005859   0.000484  -0.009670  -0.000369
    31  O   -0.000040   0.000008  -0.002281   0.000604   0.002657  -0.001263
    32  O    0.000021  -0.000030   0.000853  -0.000497  -0.006475   0.000427
    33  H    0.000039  -0.000044   0.000923  -0.000146  -0.003572   0.000500
    34  Cu  -0.005609   0.017320  -0.433860   0.016142   0.067578  -0.037896
    35  Cl  -0.000354   0.000124  -0.026747  -0.000631   0.000996   0.001543
    36  H   -0.001426   0.001997  -0.005630  -0.007141  -0.027798   0.009233
              13         14         15         16         17         18
     1  C   -0.021056   0.000679   0.017598  -0.015096  -0.033012   0.024041
     2  C    0.111607   0.007564   0.015806   0.007081   0.018455  -0.014032
     3  C    0.083888   0.001299  -0.016645  -0.019659   0.041452  -0.009321
     4  H   -0.073706   0.000778  -0.006298   0.009759   0.004077  -0.000021
     5  H    0.032184  -0.004502   0.001384  -0.002057   0.000354  -0.000034
     6  C   -1.411599   0.553340  -0.090547   0.001696  -0.012744   0.025082
     7  H    0.006454   0.009990   0.004231   0.002309  -0.003475   0.000714
     8  H   -0.018474  -0.016803  -0.002632   0.001506   0.005898  -0.000992
     9  N    0.406672  -0.102816   0.007062  -0.009518   0.011228   0.000570
    10  H   -0.028433   0.004463  -0.000733   0.001188   0.000013  -0.001147
    11  H    0.040819   0.001979  -0.007504  -0.001539  -0.001910  -0.006543
    12  H    0.086303  -0.033439   0.002849   0.000067   0.002198   0.007298
    13  C    6.474038  -0.189659   0.315126   0.284503  -0.030631  -0.031985
    14  H   -0.189659   0.506276   0.006559  -0.000798  -0.013327   0.005296
    15  O    0.315126   0.006559   8.040172  -0.056884   0.009403  -0.007894
    16  O    0.284503  -0.000798  -0.056884   7.986668   0.220481  -0.000583
    17  H   -0.030631  -0.013327   0.009403   0.220481   0.356902  -0.000598
    18  C   -0.031985   0.005296  -0.007894  -0.000583  -0.000598   5.444916
    19  C    0.006882  -0.002676   0.001100   0.000033   0.000107   0.203736
    20  C   -0.008003   0.002076  -0.005099  -0.000046  -0.000127  -0.024112
    21  H    0.000443   0.000027   0.000137   0.000003   0.000004  -0.054044
    22  H   -0.000059  -0.000213  -0.000044   0.000001  -0.000003  -0.028192
    23  C    0.040182  -0.010089   0.014457   0.001181   0.002156  -0.648024
    24  H    0.001025  -0.000062   0.000171  -0.000001   0.000011   0.001216
    25  H   -0.000917   0.000129  -0.000131  -0.000003  -0.000012   0.014789
    26  C   -0.000098  -0.000237  -0.007538  -0.001046  -0.001389   0.353589
    27  N   -0.143369   0.011683   0.009349  -0.000929  -0.001956   0.220090
    28  H   -0.012681   0.006337   0.000032  -0.000166  -0.000165   0.371021
    29  H    0.000596  -0.000952  -0.000141  -0.000001   0.000005   0.388782
    30  H   -0.003133   0.001094  -0.000800   0.000016  -0.000078  -0.016359
    31  O   -0.010144   0.000764   0.002143   0.000233  -0.000075   0.001883
    32  O   -0.000313   0.000047   0.000239  -0.000002  -0.000012  -0.008125
    33  H    0.000325   0.000004  -0.000083  -0.000008  -0.000018   0.004059
    34  Cu  -0.577599   0.015221   0.207829  -0.018932  -0.018838  -0.112015
    35  Cl  -0.016146  -0.003167  -0.012374   0.001093  -0.000596  -0.004695
    36  H    0.014472  -0.002726   0.001685   0.000104   0.000725  -0.037409
              19         20         21         22         23         24
     1  C   -0.003232  -0.015782  -0.000223   0.001684  -0.324741  -0.000278
     2  C   -0.002731  -0.027828   0.001225   0.000323   0.185275   0.000269
     3  C    0.001781  -0.008371   0.000208  -0.000252  -0.019339   0.000333
     4  H   -0.000558  -0.001344  -0.000008  -0.000026  -0.005946   0.000040
     5  H    0.000118  -0.000490  -0.000006   0.000075  -0.005864   0.000008
     6  C   -0.017473   0.023299  -0.000371  -0.001370   0.006115  -0.001124
     7  H   -0.000075  -0.000106  -0.000002   0.000009  -0.005761  -0.000016
     8  H   -0.000250  -0.000029   0.000002  -0.000066   0.002786   0.000029
     9  N    0.030393  -0.038590  -0.000051   0.000963  -0.100234  -0.000107
    10  H   -0.000601  -0.002434   0.000134  -0.000724   0.004949  -0.000271
    11  H    0.012321   0.045413   0.000678  -0.001215   0.296607  -0.000876
    12  H    0.005166  -0.020095  -0.001588   0.004278  -0.031763   0.000863
    13  C    0.006882  -0.008003   0.000443  -0.000059   0.040182   0.001025
    14  H   -0.002676   0.002076   0.000027  -0.000213  -0.010089  -0.000062
    15  O    0.001100  -0.005099   0.000137  -0.000044   0.014457   0.000171
    16  O    0.000033  -0.000046   0.000003   0.000001   0.001181  -0.000001
    17  H    0.000107  -0.000127   0.000004  -0.000003   0.002156   0.000011
    18  C    0.203736  -0.024112  -0.054044  -0.028192  -0.648024   0.001216
    19  C    5.547274   0.042395   0.410576   0.392398   0.705615  -0.059387
    20  C    0.042395   6.717250  -0.077700  -0.039054  -1.074029   0.395262
    21  H    0.410576  -0.077700   0.533278  -0.038909   0.029919  -0.014735
    22  H    0.392398  -0.039054  -0.038909   0.536581  -0.011729   0.011279
    23  C    0.705615  -1.074029   0.029919  -0.011729  16.390152  -0.019828
    24  H   -0.059387   0.395262  -0.014735   0.011279  -0.019828   0.534861
    25  H   -0.015638   0.435217   0.007704  -0.015557  -0.138546  -0.042524
    26  C   -0.375866   0.069382  -0.000407   0.018860  -6.973771  -0.036269
    27  N   -0.395104   0.018046   0.024068   0.018381  -2.796975   0.009695
    28  H   -0.053114   0.015784   0.023852  -0.030668  -0.075855  -0.006552
    29  H   -0.019925   0.023561  -0.023320   0.014990   0.045931   0.006732
    30  H   -0.053372   0.015522   0.011203  -0.000590  -0.468091  -0.001568
    31  O    0.004502  -0.028443  -0.000054   0.000251  -0.199633   0.001068
    32  O    0.030569  -0.080609   0.000686   0.000124   0.013010  -0.004023
    33  H   -0.006509   0.005918  -0.000130   0.000223  -0.063496   0.000721
    34  Cu  -0.032962  -0.056866   0.000683  -0.006354   0.742700   0.018534
    35  Cl  -0.000399   0.010101   0.000966  -0.000851   0.031713  -0.002733
    36  H    0.001945   0.004879  -0.003306   0.005449   0.577190   0.018685
              25         26         27         28         29         30
     1  C    0.000112   0.285976   0.076054  -0.013939   0.002083   0.004295
     2  C   -0.000223  -0.208527   0.027271   0.021044  -0.004347   0.002380
     3  C   -0.000344  -0.005119  -0.023449   0.002855  -0.000201   0.000492
     4  H   -0.000070   0.003160   0.001688   0.000556   0.000069   0.000225
     5  H   -0.000051   0.008571  -0.000185  -0.000985   0.000037   0.000078
     6  C    0.001433  -0.054886   0.116472   0.042416  -0.003263   0.004077
     7  H    0.000025   0.004477   0.002179   0.000009  -0.000042   0.000216
     8  H   -0.000032  -0.004286  -0.001441   0.001020   0.000087  -0.000068
     9  N   -0.000853   0.151006   0.021094  -0.031159  -0.000720   0.005859
    10  H    0.000119  -0.006460  -0.000259   0.004647   0.000021   0.000484
    11  H    0.002529  -0.344192  -0.057934   0.004948  -0.000282  -0.009670
    12  H   -0.001356   0.038674  -0.005282  -0.043027   0.006568  -0.000369
    13  C   -0.000917  -0.000098  -0.143369  -0.012681   0.000596  -0.003133
    14  H    0.000129  -0.000237   0.011683   0.006337  -0.000952   0.001094
    15  O   -0.000131  -0.007538   0.009349   0.000032  -0.000141  -0.000800
    16  O   -0.000003  -0.001046  -0.000929  -0.000166  -0.000001   0.000016
    17  H   -0.000012  -0.001389  -0.001956  -0.000165   0.000005  -0.000078
    18  C    0.014789   0.353589   0.220090   0.371021   0.388782  -0.016359
    19  C   -0.015638  -0.375866  -0.395104  -0.053114  -0.019925  -0.053372
    20  C    0.435217   0.069382   0.018046   0.015784   0.023561   0.015522
    21  H    0.007704  -0.000407   0.024068   0.023852  -0.023320   0.011203
    22  H   -0.015557   0.018860   0.018381  -0.030668   0.014990  -0.000590
    23  C   -0.138546  -6.973771  -2.796975  -0.075855   0.045931  -0.468091
    24  H   -0.042524  -0.036269   0.009695  -0.006552   0.006732  -0.001568
    25  H    0.520287   0.053197   0.023994   0.007197  -0.003649   0.002676
    26  C    0.053197  10.721865   1.718606   0.013425  -0.019871   0.244433
    27  N    0.023994   1.718606   8.549170   0.038249  -0.060450   0.494617
    28  H    0.007197   0.013425   0.038249   0.629876  -0.067246   0.021744
    29  H   -0.003649  -0.019871  -0.060450  -0.067246   0.534407  -0.017204
    30  H    0.002676   0.244433   0.494617   0.021744  -0.017204   0.366658
    31  O   -0.002282   0.570466  -0.017078   0.001148   0.001261  -0.002210
    32  O    0.000882   0.204868  -0.003636  -0.000113   0.000283  -0.001426
    33  H    0.000179   0.059461   0.014545  -0.000318  -0.000051   0.001727
    34  Cu  -0.015731  -0.631763  -0.554931  -0.000711   0.009372  -0.028394
    35  Cl   0.001174   0.017361  -0.051108   0.008862  -0.005301   0.027207
    36  H   -0.018336  -0.267011  -0.072840  -0.019198   0.004289  -0.002239
              31         32         33         34         35         36
     1  C    0.002583   0.001060   0.002822   0.095252   0.015446  -0.037921
     2  C   -0.017324   0.006507  -0.001233  -0.408344  -0.030550   0.033234
     3  C   -0.000985  -0.000089  -0.000177  -0.192054  -0.010039   0.009347
     4  H    0.000884  -0.000209  -0.000079   0.014755  -0.000121   0.001360
     5  H   -0.000122   0.000288   0.000153  -0.010248  -0.000022  -0.000014
     6  C    0.006457  -0.000389  -0.001199   0.673881  -0.008525  -0.018585
     7  H   -0.000040   0.000021   0.000039  -0.005609  -0.000354  -0.001426
     8  H    0.000008  -0.000030  -0.000044   0.017320   0.000124   0.001997
     9  N   -0.002281   0.000853   0.000923  -0.433860  -0.026747  -0.005630
    10  H    0.000604  -0.000497  -0.000146   0.016142  -0.000631  -0.007141
    11  H    0.002657  -0.006475  -0.003572   0.067578   0.000996  -0.027798
    12  H   -0.001263   0.000427   0.000500  -0.037896   0.001543   0.009233
    13  C   -0.010144  -0.000313   0.000325  -0.577599  -0.016146   0.014472
    14  H    0.000764   0.000047   0.000004   0.015221  -0.003167  -0.002726
    15  O    0.002143   0.000239  -0.000083   0.207829  -0.012374   0.001685
    16  O    0.000233  -0.000002  -0.000008  -0.018932   0.001093   0.000104
    17  H   -0.000075  -0.000012  -0.000018  -0.018838  -0.000596   0.000725
    18  C    0.001883  -0.008125   0.004059  -0.112015  -0.004695  -0.037409
    19  C    0.004502   0.030569  -0.006509  -0.032962  -0.000399   0.001945
    20  C   -0.028443  -0.080609   0.005918  -0.056866   0.010101   0.004879
    21  H   -0.000054   0.000686  -0.000130   0.000683   0.000966  -0.003306
    22  H    0.000251   0.000124   0.000223  -0.006354  -0.000851   0.005449
    23  C   -0.199633   0.013010  -0.063496   0.742700   0.031713   0.577190
    24  H    0.001068  -0.004023   0.000721   0.018534  -0.002733   0.018685
    25  H   -0.002282   0.000882   0.000179  -0.015731   0.001174  -0.018336
    26  C    0.570466   0.204868   0.059461  -0.631763   0.017361  -0.267011
    27  N   -0.017078  -0.003636   0.014545  -0.554931  -0.051108  -0.072840
    28  H    0.001148  -0.000113  -0.000318  -0.000711   0.008862  -0.019198
    29  H    0.001261   0.000283  -0.000051   0.009372  -0.005301   0.004289
    30  H   -0.002210  -0.001426   0.001727  -0.028394   0.027207  -0.002239
    31  O    8.080392  -0.125230   0.006243   0.123011  -0.019996  -0.006867
    32  O   -0.125230   8.142051   0.230716   0.000998  -0.001719   0.001568
    33  H    0.006243   0.230716   0.314878   0.000916  -0.000352  -0.001465
    34  Cu   0.123011   0.000998   0.000916  29.921059   0.094445   0.107413
    35  Cl  -0.019996  -0.001719  -0.000352   0.094445  17.502876  -0.002908
    36  H   -0.006867   0.001568  -0.001465   0.107413  -0.002908   0.578964
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.023921   0.015899   0.012929  -0.001048  -0.000200  -0.015084
     2  C    0.015899  -0.018215  -0.013982   0.001291  -0.000599   0.023784
     3  C    0.012929  -0.013982  -0.008350   0.000100   0.000058  -0.000027
     4  H   -0.001048   0.001291   0.000100  -0.000307   0.000088  -0.000597
     5  H   -0.000200  -0.000599   0.000058   0.000088  -0.000366  -0.000205
     6  C   -0.015084   0.023784  -0.000027  -0.000597  -0.000205  -0.010235
     7  H    0.001992  -0.001575   0.001286   0.000016  -0.000001  -0.002471
     8  H   -0.001333   0.002006  -0.001143  -0.000046   0.000030   0.001575
     9  N    0.008799  -0.009557  -0.000630   0.000275   0.000779   0.001144
    10  H   -0.000098  -0.000260  -0.000121   0.000034  -0.000154   0.000287
    11  H    0.004227  -0.004611   0.000439   0.000205   0.000135   0.000794
    12  H   -0.002036   0.000046   0.001547  -0.000107  -0.000078  -0.001476
    13  C    0.014083  -0.010560   0.001146   0.000746   0.000606   0.027243
    14  H   -0.001095   0.001373  -0.000707   0.000032  -0.000082   0.001001
    15  O    0.001428  -0.007445   0.003591  -0.000108  -0.000167  -0.011636
    16  O    0.001096  -0.001490   0.001682  -0.000102  -0.000017  -0.004459
    17  H   -0.000001  -0.000209  -0.001474   0.000027  -0.000005   0.001474
    18  C   -0.000623  -0.000197  -0.000042   0.000024  -0.000017  -0.000963
    19  C    0.000578   0.000471   0.000148  -0.000007   0.000033   0.000216
    20  C   -0.000326   0.001687  -0.000220   0.000082   0.000026  -0.000278
    21  H    0.000015   0.000066   0.000001   0.000001   0.000002   0.000010
    22  H   -0.000045  -0.000131   0.000015  -0.000003  -0.000004  -0.000007
    23  C    0.006842   0.002878   0.000705  -0.000103   0.000316   0.003839
    24  H    0.000035  -0.000044   0.000010  -0.000002   0.000000  -0.000011
    25  H   -0.000020  -0.000161   0.000001   0.000003  -0.000003   0.000004
    26  C   -0.005455  -0.005137   0.000092   0.000090  -0.000356  -0.002579
    27  N   -0.000647  -0.005765   0.000127   0.000035  -0.000109  -0.001700
    28  H    0.000219   0.000433  -0.000344   0.000029   0.000014   0.000015
    29  H   -0.000146  -0.000116   0.000053  -0.000008  -0.000008  -0.000044
    30  H   -0.000463   0.000193  -0.000245   0.000014  -0.000015   0.000000
    31  O   -0.000394   0.002013  -0.000165   0.000011   0.000024  -0.000383
    32  O   -0.000059  -0.000136  -0.000021   0.000005  -0.000007  -0.000006
    33  H   -0.000048  -0.000153   0.000009   0.000005  -0.000011  -0.000003
    34  Cu  -0.011146   0.014896   0.004001  -0.000748   0.000091  -0.016168
    35  Cl  -0.001238   0.002701  -0.000494  -0.000064   0.000027  -0.005205
    36  H   -0.000305   0.002557  -0.000640  -0.000021   0.000066   0.001047
               7          8          9         10         11         12
     1  C    0.001992  -0.001333   0.008799  -0.000098   0.004227  -0.002036
     2  C   -0.001575   0.002006  -0.009557  -0.000260  -0.004611   0.000046
     3  C    0.001286  -0.001143  -0.000630  -0.000121   0.000439   0.001547
     4  H    0.000016  -0.000046   0.000275   0.000034   0.000205  -0.000107
     5  H   -0.000001   0.000030   0.000779  -0.000154   0.000135  -0.000078
     6  C   -0.002471   0.001575   0.001144   0.000287   0.000794  -0.001476
     7  H    0.001220  -0.000214   0.000357   0.000070   0.000049   0.000171
     8  H   -0.000214   0.000209  -0.000647  -0.000009   0.000022  -0.000268
     9  N    0.000357  -0.000647   0.114191  -0.000556  -0.004315  -0.000279
    10  H    0.000070  -0.000009  -0.000556   0.001038  -0.000048  -0.000004
    11  H    0.000049   0.000022  -0.004315  -0.000048   0.002320   0.000547
    12  H    0.000171  -0.000268  -0.000279  -0.000004   0.000547  -0.003269
    13  C   -0.000315   0.000185  -0.020911   0.000612  -0.002518   0.002603
    14  H   -0.000242   0.000232   0.000439  -0.000078   0.000027  -0.000270
    15  O    0.000158  -0.000109  -0.016155   0.000271   0.001213   0.000618
    16  O    0.000403  -0.000086   0.000008   0.000059   0.000134   0.000071
    17  H   -0.000154   0.000014  -0.000037  -0.000018  -0.000028  -0.000041
    18  C   -0.000024   0.000022   0.002751  -0.000226  -0.000109  -0.000325
    19  C    0.000009  -0.000006  -0.002881   0.000288  -0.000071   0.000632
    20  C   -0.000016   0.000047   0.001603  -0.000447  -0.001621   0.000060
    21  H    0.000000   0.000001  -0.000085  -0.000003  -0.000027   0.000029
    22  H    0.000001  -0.000004   0.000148  -0.000012   0.000056  -0.000104
    23  C    0.000077   0.000080  -0.014820   0.001610  -0.000862   0.000946
    24  H    0.000001  -0.000001  -0.000090   0.000012   0.000012   0.000012
    25  H    0.000000   0.000000   0.000023  -0.000034  -0.000030  -0.000012
    26  C   -0.000052  -0.000034   0.011806  -0.000929   0.001081  -0.000923
    27  N    0.000013  -0.000054  -0.009008  -0.000307   0.000574   0.000482
    28  H   -0.000019   0.000052   0.000531  -0.000173  -0.000279   0.000099
    29  H    0.000002  -0.000008   0.000311   0.000020   0.000101  -0.000193
    30  H   -0.000017   0.000011   0.002258  -0.000096   0.000027  -0.000302
    31  O   -0.000022   0.000011   0.001864  -0.000066  -0.000268  -0.000134
    32  O   -0.000001   0.000000   0.000234  -0.000026   0.000081  -0.000026
    33  H    0.000000   0.000000   0.000125  -0.000007   0.000029  -0.000014
    34  Cu   0.000037  -0.000511  -0.009552   0.000486   0.005827  -0.000163
    35  Cl  -0.000003  -0.000028   0.011839  -0.000223   0.000074  -0.000691
    36  H   -0.000025   0.000066   0.001160  -0.000002  -0.000843  -0.000465
              13         14         15         16         17         18
     1  C    0.014083  -0.001095   0.001428   0.001096  -0.000001  -0.000623
     2  C   -0.010560   0.001373  -0.007445  -0.001490  -0.000209  -0.000197
     3  C    0.001146  -0.000707   0.003591   0.001682  -0.001474  -0.000042
     4  H    0.000746   0.000032  -0.000108  -0.000102   0.000027   0.000024
     5  H    0.000606  -0.000082  -0.000167  -0.000017  -0.000005  -0.000017
     6  C    0.027243   0.001001  -0.011636  -0.004459   0.001474  -0.000963
     7  H   -0.000315  -0.000242   0.000158   0.000403  -0.000154  -0.000024
     8  H    0.000185   0.000232  -0.000109  -0.000086   0.000014   0.000022
     9  N   -0.020911   0.000439  -0.016155   0.000008  -0.000037   0.002751
    10  H    0.000612  -0.000078   0.000271   0.000059  -0.000018  -0.000226
    11  H   -0.002518   0.000027   0.001213   0.000134  -0.000028  -0.000109
    12  H    0.002603  -0.000270   0.000618   0.000071  -0.000041  -0.000325
    13  C   -0.052189   0.001473   0.015175   0.001033   0.000547   0.001521
    14  H    0.001473   0.000309  -0.001329  -0.000383   0.000150  -0.000076
    15  O    0.015175  -0.001329   0.090480   0.000071  -0.000006  -0.000641
    16  O    0.001033  -0.000383   0.000071   0.003979  -0.001020   0.000002
    17  H    0.000547   0.000150  -0.000006  -0.001020   0.001009   0.000025
    18  C    0.001521  -0.000076  -0.000641   0.000002   0.000025  -0.006528
    19  C   -0.000909   0.000066   0.000474   0.000008  -0.000004   0.004020
    20  C    0.000280   0.000021  -0.000784  -0.000008   0.000006  -0.001306
    21  H   -0.000072   0.000006   0.000014   0.000000   0.000000   0.000191
    22  H    0.000076  -0.000003   0.000000   0.000000   0.000000  -0.001209
    23  C   -0.011589   0.000417   0.001740   0.000055  -0.000064   0.015183
    24  H   -0.000003  -0.000001   0.000028   0.000000   0.000000   0.000018
    25  H    0.000029  -0.000001   0.000004   0.000000   0.000000  -0.000653
    26  C    0.008705  -0.000327  -0.002315  -0.000098   0.000045  -0.009287
    27  N    0.007085  -0.000272   0.000735  -0.000102   0.000005  -0.015933
    28  H   -0.000328   0.000029  -0.000299  -0.000008   0.000002  -0.000243
    29  H    0.000409  -0.000026   0.000003  -0.000003   0.000001  -0.000439
    30  H    0.000695  -0.000016  -0.001181  -0.000033   0.000008  -0.000484
    31  O    0.000500  -0.000020  -0.001139  -0.000008   0.000011   0.000382
    32  O    0.000079  -0.000003  -0.000037   0.000000   0.000000  -0.000179
    33  H    0.000080  -0.000002  -0.000044  -0.000002   0.000000  -0.000091
    34  Cu   0.020438  -0.000880  -0.028720  -0.001142   0.000772   0.009756
    35  Cl   0.004005   0.000134  -0.011304  -0.000094   0.000046   0.000580
    36  H   -0.001409   0.000152  -0.000937  -0.000045  -0.000007   0.001380
              19         20         21         22         23         24
     1  C    0.000578  -0.000326   0.000015  -0.000045   0.006842   0.000035
     2  C    0.000471   0.001687   0.000066  -0.000131   0.002878  -0.000044
     3  C    0.000148  -0.000220   0.000001   0.000015   0.000705   0.000010
     4  H   -0.000007   0.000082   0.000001  -0.000003  -0.000103  -0.000002
     5  H    0.000033   0.000026   0.000002  -0.000004   0.000316   0.000000
     6  C    0.000216  -0.000278   0.000010  -0.000007   0.003839  -0.000011
     7  H    0.000009  -0.000016   0.000000   0.000001   0.000077   0.000001
     8  H   -0.000006   0.000047   0.000001  -0.000004   0.000080  -0.000001
     9  N   -0.002881   0.001603  -0.000085   0.000148  -0.014820  -0.000090
    10  H    0.000288  -0.000447  -0.000003  -0.000012   0.001610   0.000012
    11  H   -0.000071  -0.001621  -0.000027   0.000056  -0.000862   0.000012
    12  H    0.000632   0.000060   0.000029  -0.000104   0.000946   0.000012
    13  C   -0.000909   0.000280  -0.000072   0.000076  -0.011589  -0.000003
    14  H    0.000066   0.000021   0.000006  -0.000003   0.000417  -0.000001
    15  O    0.000474  -0.000784   0.000014   0.000000   0.001740   0.000028
    16  O    0.000008  -0.000008   0.000000   0.000000   0.000055   0.000000
    17  H   -0.000004   0.000006   0.000000   0.000000  -0.000064   0.000000
    18  C    0.004020  -0.001306   0.000191  -0.001209   0.015183   0.000018
    19  C    0.004943  -0.005516  -0.001020   0.000618  -0.005272  -0.000031
    20  C   -0.005516   0.000413   0.000899   0.001310   0.005789  -0.000206
    21  H   -0.001020   0.000899  -0.000051   0.000201  -0.001811  -0.000019
    22  H    0.000618   0.001310   0.000201   0.000104  -0.000299  -0.000038
    23  C   -0.005272   0.005789  -0.001811  -0.000299  -0.107764   0.000177
    24  H   -0.000031  -0.000206  -0.000019  -0.000038   0.000177  -0.000156
    25  H    0.000296   0.000793   0.000114  -0.000138   0.000351  -0.000120
    26  C    0.009398  -0.008669   0.000634  -0.000803   0.079235   0.000229
    27  N    0.004103  -0.006397   0.000996  -0.000162   0.047670   0.000065
    28  H   -0.001644   0.000200   0.000057   0.000330   0.000267  -0.000028
    29  H    0.001122   0.000475   0.000066  -0.000210   0.000375   0.000005
    30  H    0.000073   0.003049   0.000249  -0.000089   0.005283  -0.000100
    31  O   -0.000094   0.001072   0.000005   0.000002  -0.000544  -0.000015
    32  O    0.000118   0.000405   0.000027  -0.000016   0.002628  -0.000048
    33  H    0.000080  -0.000155   0.000007  -0.000009   0.001136  -0.000004
    34  Cu  -0.003408   0.005241  -0.000454   0.000324  -0.034621   0.000244
    35  Cl  -0.000541   0.001567   0.000042  -0.000079   0.002086  -0.000096
    36  H   -0.003656   0.009298   0.000090   0.000252  -0.018309  -0.000207
              25         26         27         28         29         30
     1  C   -0.000020  -0.005455  -0.000647   0.000219  -0.000146  -0.000463
     2  C   -0.000161  -0.005137  -0.005765   0.000433  -0.000116   0.000193
     3  C    0.000001   0.000092   0.000127  -0.000344   0.000053  -0.000245
     4  H    0.000003   0.000090   0.000035   0.000029  -0.000008   0.000014
     5  H   -0.000003  -0.000356  -0.000109   0.000014  -0.000008  -0.000015
     6  C    0.000004  -0.002579  -0.001700   0.000015  -0.000044   0.000000
     7  H    0.000000  -0.000052   0.000013  -0.000019   0.000002  -0.000017
     8  H    0.000000  -0.000034  -0.000054   0.000052  -0.000008   0.000011
     9  N    0.000023   0.011806  -0.009008   0.000531   0.000311   0.002258
    10  H   -0.000034  -0.000929  -0.000307  -0.000173   0.000020  -0.000096
    11  H   -0.000030   0.001081   0.000574  -0.000279   0.000101   0.000027
    12  H   -0.000012  -0.000923   0.000482   0.000099  -0.000193  -0.000302
    13  C    0.000029   0.008705   0.007085  -0.000328   0.000409   0.000695
    14  H   -0.000001  -0.000327  -0.000272   0.000029  -0.000026  -0.000016
    15  O    0.000004  -0.002315   0.000735  -0.000299   0.000003  -0.001181
    16  O    0.000000  -0.000098  -0.000102  -0.000008  -0.000003  -0.000033
    17  H    0.000000   0.000045   0.000005   0.000002   0.000001   0.000008
    18  C   -0.000653  -0.009287  -0.015933  -0.000243  -0.000439  -0.000484
    19  C    0.000296   0.009398   0.004103  -0.001644   0.001122   0.000073
    20  C    0.000793  -0.008669  -0.006397   0.000200   0.000475   0.003049
    21  H    0.000114   0.000634   0.000996   0.000057   0.000066   0.000249
    22  H   -0.000138  -0.000803  -0.000162   0.000330  -0.000210  -0.000089
    23  C    0.000351   0.079235   0.047670   0.000267   0.000375   0.005283
    24  H   -0.000120   0.000229   0.000065  -0.000028   0.000005  -0.000100
    25  H    0.000914  -0.001866  -0.000301   0.000051  -0.000031   0.000006
    26  C   -0.001866  -0.053161  -0.034386  -0.000141  -0.000685  -0.005187
    27  N   -0.000301  -0.034386   0.105058  -0.001675   0.000196  -0.007916
    28  H    0.000051  -0.000141  -0.001675   0.001323   0.000154   0.000488
    29  H   -0.000031  -0.000685   0.000196   0.000154  -0.000384  -0.000374
    30  H    0.000006  -0.005187  -0.007916   0.000488  -0.000374  -0.003056
    31  O   -0.000004   0.000511   0.000227   0.000136  -0.000072   0.000161
    32  O   -0.000025  -0.002312  -0.000255   0.000027  -0.000022  -0.000079
    33  H   -0.000036  -0.000832  -0.000321   0.000001  -0.000007  -0.000055
    34  Cu   0.000552   0.023211   0.015151  -0.000060  -0.000087   0.000004
    35  Cl  -0.000007  -0.001265  -0.013048   0.000643  -0.000301   0.002753
    36  H    0.000937   0.005851   0.004168   0.001384  -0.000125   0.001426
              31         32         33         34         35         36
     1  C   -0.000394  -0.000059  -0.000048  -0.011146  -0.001238  -0.000305
     2  C    0.002013  -0.000136  -0.000153   0.014896   0.002701   0.002557
     3  C   -0.000165  -0.000021   0.000009   0.004001  -0.000494  -0.000640
     4  H    0.000011   0.000005   0.000005  -0.000748  -0.000064  -0.000021
     5  H    0.000024  -0.000007  -0.000011   0.000091   0.000027   0.000066
     6  C   -0.000383  -0.000006  -0.000003  -0.016168  -0.005205   0.001047
     7  H   -0.000022  -0.000001   0.000000   0.000037  -0.000003  -0.000025
     8  H    0.000011   0.000000   0.000000  -0.000511  -0.000028   0.000066
     9  N    0.001864   0.000234   0.000125  -0.009552   0.011839   0.001160
    10  H   -0.000066  -0.000026  -0.000007   0.000486  -0.000223  -0.000002
    11  H   -0.000268   0.000081   0.000029   0.005827   0.000074  -0.000843
    12  H   -0.000134  -0.000026  -0.000014  -0.000163  -0.000691  -0.000465
    13  C    0.000500   0.000079   0.000080   0.020438   0.004005  -0.001409
    14  H   -0.000020  -0.000003  -0.000002  -0.000880   0.000134   0.000152
    15  O   -0.001139  -0.000037  -0.000044  -0.028720  -0.011304  -0.000937
    16  O   -0.000008   0.000000  -0.000002  -0.001142  -0.000094  -0.000045
    17  H    0.000011   0.000000   0.000000   0.000772   0.000046  -0.000007
    18  C    0.000382  -0.000179  -0.000091   0.009756   0.000580   0.001380
    19  C   -0.000094   0.000118   0.000080  -0.003408  -0.000541  -0.003656
    20  C    0.001072   0.000405  -0.000155   0.005241   0.001567   0.009298
    21  H    0.000005   0.000027   0.000007  -0.000454   0.000042   0.000090
    22  H    0.000002  -0.000016  -0.000009   0.000324  -0.000079   0.000252
    23  C   -0.000544   0.002628   0.001136  -0.034621   0.002086  -0.018309
    24  H   -0.000015  -0.000048  -0.000004   0.000244  -0.000096  -0.000207
    25  H   -0.000004  -0.000025  -0.000036   0.000552  -0.000007   0.000937
    26  C    0.000511  -0.002312  -0.000832   0.023211  -0.001265   0.005851
    27  N    0.000227  -0.000255  -0.000321   0.015151  -0.013048   0.004168
    28  H    0.000136   0.000027   0.000001  -0.000060   0.000643   0.001384
    29  H   -0.000072  -0.000022  -0.000007  -0.000087  -0.000301  -0.000125
    30  H    0.000161  -0.000079  -0.000055   0.000004   0.002753   0.001426
    31  O   -0.001807   0.000109   0.000076  -0.005590   0.001110   0.000984
    32  O    0.000109  -0.000741  -0.000067  -0.000111   0.000036   0.000468
    33  H    0.000076  -0.000067  -0.000092   0.000331   0.000004   0.000025
    34  Cu  -0.005590  -0.000111   0.000331   0.772668  -0.002465  -0.008634
    35  Cl   0.001110   0.000036   0.000004  -0.002465   0.082894   0.001254
    36  H    0.000984   0.000468   0.000025  -0.008634   0.001254   0.003331
 Mulliken charges and spin densities:
               1          2
     1  C   -0.305445   0.002412
     2  C   -0.043612  -0.008050
     3  C   -0.245144  -0.000664
     4  H    0.179855  -0.000159
     5  H    0.195359  -0.000111
     6  C   -0.250156  -0.011106
     7  H    0.165280   0.000709
     8  H    0.186242   0.000063
     9  N   -0.305062   0.071121
    10  H    0.180059   0.000894
    11  H    0.151814   0.002346
    12  H    0.451762  -0.003315
    13  C    0.672484   0.008552
    14  H    0.245861   0.000047
    15  O   -0.441981   0.031646
    16  O   -0.390650  -0.000499
    17  H    0.445494   0.001075
    18  C   -0.060953  -0.003738
    19  C   -0.357041   0.002632
    20  C   -0.314949   0.008373
    21  H    0.169056   0.000181
    22  H    0.170008   0.000071
    23  C   -0.116221  -0.016373
    24  H    0.189552  -0.000371
    25  H    0.184613   0.000638
    26  C    0.401359   0.004094
    27  N   -0.208325   0.088332
    28  H    0.140875   0.001242
    29  H    0.187892   0.000007
    30  H    0.400569  -0.003011
    31  O   -0.372530  -0.001516
    32  O   -0.402301   0.000039
    33  H    0.434528  -0.000045
    34  Cu   0.015999   0.749569
    35  Cl  -0.514570   0.074649
    36  H    0.160280   0.000265
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.069769   0.002142
     2  C    0.288261  -0.004810
     3  C    0.106378   0.000107
     6  C   -0.004295  -0.011059
     9  N    0.146700   0.067806
    13  C    0.672484   0.008552
    15  O   -0.441981   0.031646
    16  O    0.054844   0.000576
    18  C    0.267814  -0.002490
    19  C   -0.017977   0.002884
    20  C    0.059216   0.008640
    23  C    0.044058  -0.016108
    26  C    0.401359   0.004094
    27  N    0.192244   0.085321
    31  O   -0.372530  -0.001516
    32  O    0.032227  -0.000005
    34  Cu   0.015999   0.749569
    35  Cl  -0.514570   0.074649
 APT charges:
               1
     1  C    0.060126
     2  C    0.349923
     3  C    0.076325
     4  H   -0.019310
     5  H    0.012753
     6  C    0.195903
     7  H   -0.003190
     8  H   -0.004970
     9  N   -0.754033
    10  H   -0.016570
    11  H   -0.003601
    12  H    0.223046
    13  C    1.603944
    14  H    0.041838
    15  O   -1.173430
    16  O   -0.983106
    17  H    0.461129
    18  C    0.377392
    19  C    0.065100
    20  C    0.077334
    21  H   -0.023177
    22  H   -0.022709
    23  C    0.217938
    24  H   -0.019017
    25  H   -0.002548
    26  C    1.588894
    27  N   -0.747028
    28  H   -0.025156
    29  H    0.000903
    30  H    0.241424
    31  O   -1.156174
    32  O   -0.972757
    33  H    0.419349
    34  Cu   1.822710
    35  Cl  -0.925086
    36  H    0.015829
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.053569
     2  C    0.329752
     3  C    0.068165
     6  C    0.237740
     9  N   -0.530987
    13  C    1.603944
    15  O   -1.173430
    16  O   -0.521977
    18  C    0.353139
    19  C    0.019215
    20  C    0.055770
    23  C    0.233767
    26  C    1.588894
    27  N   -0.505604
    31  O   -1.156174
    32  O   -0.553408
    34  Cu   1.822710
    35  Cl  -0.925086
 Electronic spatial extent (au):  <R**2>=           5442.0392
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.7362    Y=            -14.1529    Z=             -6.6950  Tot=             16.0962
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -58.8650   YY=           -132.2536   ZZ=           -100.6922
   XY=              5.6965   XZ=             11.1777   YZ=             -5.2289
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             38.4053   YY=            -34.9834   ZZ=             -3.4219
   XY=              5.6965   XZ=             11.1777   YZ=             -5.2289
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -134.5349  YYY=            -92.8424  ZZZ=             23.7621  XYY=            -16.8244
  XXY=            -29.6579  XXZ=            -39.8973  XZZ=             23.7161  YZZ=            -18.5726
  YYZ=             -9.6331  XYZ=             -1.4932
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3161.6398 YYYY=          -1946.1628 ZZZZ=           -773.8935 XXXY=             58.3211
 XXXZ=            114.0924 YYYX=             -6.7487 YYYZ=            -18.1784 ZZZX=            137.0156
 ZZZY=            -65.9826 XXYY=           -958.2450 XXZZ=           -750.3565 YYZZ=           -439.8123
 XXYZ=            -21.9438 YYXZ=             17.0995 ZZXY=            -30.5224
 N-N= 2.164713349258D+03 E-N=-1.119150179544D+04  KE= 2.892801457042D+03
  Exact polarizability: 223.116  -2.049 205.315   0.181   3.472 186.682
 Approx polarizability: 189.605  -1.935 179.957   1.714   3.963 169.821
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00062       0.69372       0.24754       0.23140
     2  C(13)             -0.00189      -2.12466      -0.75813      -0.70871
     3  C(13)              0.00025       0.27789       0.09916       0.09269
     4  H(1)              -0.00003      -0.12377      -0.04416      -0.04128
     5  H(1)              -0.00004      -0.17565      -0.06268      -0.05859
     6  C(13)             -0.00210      -2.35984      -0.84205      -0.78716
     7  H(1)               0.00035       1.54696       0.55199       0.51601
     8  H(1)               0.00006       0.25367       0.09052       0.08461
     9  N(14)              0.06766      21.86155       7.80075       7.29223
    10  H(1)               0.00043       1.93192       0.68936       0.64442
    11  H(1)               0.00065       2.88356       1.02893       0.96185
    12  H(1)              -0.00144      -6.45508      -2.30333      -2.15318
    13  C(13)             -0.00233      -2.62406      -0.93633      -0.87529
    14  H(1)               0.00008       0.37438       0.13359       0.12488
    15  O(17)              0.06902     -41.84101     -14.92991     -13.95666
    16  O(17)              0.00525      -3.18024      -1.13479      -1.06081
    17  H(1)               0.00049       2.19085       0.78175       0.73079
    18  C(13)             -0.00087      -0.97529      -0.34801      -0.32532
    19  C(13)              0.00325       3.65719       1.30498       1.21991
    20  C(13)              0.00292       3.28093       1.17072       1.09440
    21  H(1)              -0.00004      -0.17885      -0.06382      -0.05966
    22  H(1)               0.00014       0.63611       0.22698       0.21218
    23  C(13)             -0.00135      -1.51340      -0.54002      -0.50482
    24  H(1)              -0.00006      -0.25280      -0.09020      -0.08432
    25  H(1)               0.00024       1.05101       0.37503       0.35058
    26  C(13)              0.00000       0.00153       0.00055       0.00051
    27  N(14)              0.09158      29.59132      10.55892       9.87060
    28  H(1)               0.00036       1.60268       0.57188       0.53460
    29  H(1)               0.00002       0.08512       0.03037       0.02839
    30  H(1)              -0.00175      -7.81456      -2.78843      -2.60666
    31  O(17)             -0.00174       1.05532       0.37656       0.35202
    32  O(17)             -0.00019       0.11573       0.04130       0.03860
    33  H(1)              -0.00001      -0.03772      -0.01346      -0.01258
    34  Cu(63)            -0.04918     -58.33379     -20.81494     -19.45806
    35  Cl(35)             0.04175      18.30507       6.53171       6.10592
    36  H(1)               0.00031       1.38365       0.49372       0.46153
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.000158      0.002119     -0.001961
     2   Atom       -0.003531      0.008441     -0.004910
     3   Atom        0.002471     -0.000188     -0.002283
     4   Atom        0.000021      0.001013     -0.001034
     5   Atom       -0.000380      0.001523     -0.001143
     6   Atom        0.008376     -0.002862     -0.005513
     7   Atom        0.001713     -0.000332     -0.001382
     8   Atom        0.000764      0.000361     -0.001125
     9   Atom       -0.010584      0.044399     -0.033815
    10   Atom       -0.002527      0.005322     -0.002795
    11   Atom       -0.004878      0.008460     -0.003582
    12   Atom       -0.008007     -0.001673      0.009680
    13   Atom        0.011127     -0.009564     -0.001562
    14   Atom        0.003389     -0.003015     -0.000374
    15   Atom        0.126708     -0.072813     -0.053895
    16   Atom        0.009325     -0.005557     -0.003768
    17   Atom        0.002937     -0.001337     -0.001600
    18   Atom        0.001646     -0.005209      0.003564
    19   Atom        0.005365     -0.002898     -0.002466
    20   Atom        0.006237     -0.002615     -0.003622
    21   Atom        0.002035     -0.001201     -0.000833
    22   Atom        0.000796     -0.000488     -0.000309
    23   Atom        0.004231      0.000230     -0.004462
    24   Atom        0.003062     -0.001457     -0.001605
    25   Atom        0.001230      0.000088     -0.001318
    26   Atom        0.001112     -0.001485      0.000373
    27   Atom        0.168014     -0.082642     -0.085372
    28   Atom       -0.001353     -0.002124      0.003476
    29   Atom        0.000516     -0.003555      0.003040
    30   Atom        0.018719     -0.004074     -0.014644
    31   Atom       -0.002399     -0.004884      0.007284
    32   Atom        0.000285     -0.000484      0.000199
    33   Atom       -0.000145     -0.000583      0.000728
    34   Atom        2.066048      0.715409     -2.781457
    35   Atom       -0.195067      0.408515     -0.213448
    36   Atom       -0.000131      0.004827     -0.004697
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003398     -0.001140     -0.001276
     2   Atom        0.003086     -0.000070     -0.000436
     3   Atom        0.003582      0.000002      0.000270
     4   Atom        0.002596     -0.001473     -0.001676
     5   Atom        0.001473     -0.000253     -0.000404
     6   Atom        0.002964      0.002560      0.003191
     7   Atom        0.001520      0.000048      0.000113
     8   Atom        0.002056      0.001005      0.001016
     9   Atom        0.091762      0.055664      0.074966
    10   Atom        0.000655      0.000218      0.001160
    11   Atom        0.000622     -0.000163     -0.004716
    12   Atom        0.005522      0.000452      0.013131
    13   Atom        0.002590      0.001130      0.009144
    14   Atom        0.001277      0.004972      0.001060
    15   Atom       -0.061063     -0.090154      0.015962
    16   Atom       -0.002112      0.003490      0.001740
    17   Atom        0.000294      0.000094      0.000165
    18   Atom       -0.001939     -0.008268      0.002131
    19   Atom       -0.003359     -0.003139      0.000922
    20   Atom       -0.003432     -0.000504      0.000027
    21   Atom       -0.000145     -0.001580      0.000055
    22   Atom       -0.001182     -0.001316      0.001018
    23   Atom       -0.008111      0.002502     -0.002773
    24   Atom       -0.000835      0.000709      0.000036
    25   Atom       -0.001681     -0.000013     -0.000141
    26   Atom       -0.004226      0.004822     -0.003896
    27   Atom       -0.038039     -0.031283      0.006218
    28   Atom       -0.002207     -0.003843      0.004226
    29   Atom        0.000514     -0.005111     -0.001164
    30   Atom        0.009581     -0.000277      0.004563
    31   Atom       -0.003919      0.008109     -0.006564
    32   Atom       -0.001565      0.001716     -0.001530
    33   Atom       -0.000872      0.001481     -0.001174
    34   Atom        0.229927     -1.500475      1.996783
    35   Atom        0.110503      0.002566      0.012281
    36   Atom       -0.005506     -0.000297     -0.000301
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0027    -0.362    -0.129    -0.121  0.7764 -0.4241  0.4663
     1 C(13)  Bbb    -0.0023    -0.306    -0.109    -0.102 -0.2651  0.4515  0.8520
              Bcc     0.0050     0.668     0.238     0.223  0.5718  0.7850 -0.2381
 
              Baa    -0.0049    -0.661    -0.236    -0.220 -0.0448  0.0429  0.9981
     2 C(13)  Bbb    -0.0043    -0.574    -0.205    -0.191  0.9708 -0.2337  0.0536
              Bcc     0.0092     1.235     0.441     0.412  0.2356  0.9714 -0.0312
 
              Baa    -0.0028    -0.373    -0.133    -0.124 -0.5143  0.7538 -0.4089
     3 C(13)  Bbb    -0.0022    -0.294    -0.105    -0.098 -0.2498  0.3245  0.9123
              Bcc     0.0050     0.666     0.238     0.222  0.8204  0.5714  0.0214
 
              Baa    -0.0022    -1.147    -0.409    -0.383  0.8070 -0.4797  0.3445
     4 H(1)   Bbb    -0.0020    -1.053    -0.376    -0.351 -0.0523  0.5229  0.8508
              Bcc     0.0041     2.200     0.785     0.734  0.5883  0.7046 -0.3968
 
              Baa    -0.0012    -0.654    -0.233    -0.218  0.5348 -0.1647  0.8287
     5 H(1)   Bbb    -0.0012    -0.620    -0.221    -0.207  0.6989 -0.4650 -0.5435
              Bcc     0.0024     1.275     0.455     0.425  0.4748  0.8699 -0.1336
 
              Baa    -0.0077    -1.028    -0.367    -0.343 -0.0349 -0.5384  0.8420
     6 C(13)  Bbb    -0.0022    -0.290    -0.103    -0.097 -0.3447  0.7973  0.4955
              Bcc     0.0098     1.318     0.470     0.440  0.9381  0.2729  0.2134
 
              Baa    -0.0014    -0.750    -0.268    -0.250  0.1108 -0.2579  0.9598
     7 H(1)   Bbb    -0.0011    -0.597    -0.213    -0.199 -0.4577  0.8440  0.2796
              Bcc     0.0025     1.347     0.481     0.449  0.8822  0.4703  0.0245
 
              Baa    -0.0016    -0.878    -0.313    -0.293  0.1026 -0.5313  0.8410
     8 H(1)   Bbb    -0.0015    -0.782    -0.279    -0.261  0.7084 -0.5545 -0.4367
              Bcc     0.0031     1.659     0.592     0.553  0.6984  0.6405  0.3194
 
              Baa    -0.0793    -3.057    -1.091    -1.020 -0.0528 -0.4887  0.8708
     9 N(14)  Bbb    -0.0789    -3.041    -1.085    -1.015  0.8421 -0.4905 -0.2242
              Bcc     0.1581     6.098     2.176     2.034  0.5368  0.7215  0.4375
 
              Baa    -0.0030    -1.598    -0.570    -0.533 -0.2897 -0.1098  0.9508
    10 H(1)   Bbb    -0.0025    -1.359    -0.485    -0.453  0.9534 -0.1202  0.2766
              Bcc     0.0055     2.957     1.055     0.986  0.0839  0.9867  0.1395
 
              Baa    -0.0052    -2.783    -0.993    -0.928 -0.1560  0.3283  0.9316
    11 H(1)   Bbb    -0.0049    -2.613    -0.932    -0.872  0.9868  0.0110  0.1614
              Bcc     0.0101     5.397     1.926     1.800  0.0427  0.9445 -0.3257
 
              Baa    -0.0138    -7.367    -2.629    -2.458 -0.6247  0.6866 -0.3719
    12 H(1)   Bbb    -0.0049    -2.639    -0.942    -0.880  0.7700  0.4627 -0.4392
              Bcc     0.0188    10.007     3.571     3.338  0.1295  0.5607  0.8178
 
              Baa    -0.0156    -2.098    -0.749    -0.700 -0.0584  0.8392 -0.5406
    13 C(13)  Bbb     0.0037     0.494     0.176     0.165 -0.2979  0.5022  0.8118
              Bcc     0.0120     1.604     0.572     0.535  0.9528  0.2085  0.2207
 
              Baa    -0.0038    -2.052    -0.732    -0.684 -0.5190 -0.2463  0.8185
    14 H(1)   Bbb    -0.0032    -1.733    -0.618    -0.578 -0.2707  0.9557  0.1159
              Bcc     0.0071     3.785     1.351     1.263  0.8108  0.1614  0.5627
 
              Baa    -0.0982     7.108     2.536     2.371  0.4305  0.6261  0.6501
    15 O(17)  Bbb    -0.0813     5.882     2.099     1.962 -0.0714  0.7416 -0.6670
              Bcc     0.1795   -12.990    -4.635    -4.333  0.8997 -0.2408 -0.3640
 
              Baa    -0.0074     0.538     0.192     0.180  0.2197  0.7839 -0.5807
    16 O(17)  Bbb    -0.0029     0.212     0.076     0.071 -0.1172  0.6121  0.7820
              Bcc     0.0104    -0.750    -0.268    -0.250  0.9685 -0.1037  0.2263
 
              Baa    -0.0017    -0.896    -0.320    -0.299  0.0097 -0.4397  0.8981
    17 H(1)   Bbb    -0.0013    -0.683    -0.244    -0.228 -0.0723  0.8955  0.4392
              Bcc     0.0030     1.579     0.563     0.527  0.9973  0.0692  0.0231
 
              Baa    -0.0057    -0.771    -0.275    -0.257  0.6452  0.6326  0.4283
    18 C(13)  Bbb    -0.0057    -0.763    -0.272    -0.254 -0.3923  0.7554 -0.5248
              Bcc     0.0114     1.533     0.547     0.512 -0.6556  0.1706  0.7356
 
              Baa    -0.0041    -0.556    -0.198    -0.185  0.3967  0.8807  0.2588
    19 C(13)  Bbb    -0.0035    -0.466    -0.166    -0.156  0.1902 -0.3547  0.9154
              Bcc     0.0076     1.022     0.365     0.341  0.8980 -0.3139 -0.3082
 
              Baa    -0.0039    -0.520    -0.185    -0.173  0.2986  0.8042  0.5139
    20 C(13)  Bbb    -0.0036    -0.478    -0.171    -0.159 -0.1308 -0.4990  0.8567
              Bcc     0.0074     0.997     0.356     0.333  0.9454 -0.3230 -0.0439
 
              Baa    -0.0015    -0.818    -0.292    -0.273  0.4056  0.0269  0.9136
    21 H(1)   Bbb    -0.0012    -0.644    -0.230    -0.215  0.0251  0.9989 -0.0405
              Bcc     0.0027     1.462     0.522     0.488  0.9137 -0.0393 -0.4045
 
              Baa    -0.0014    -0.758    -0.270    -0.253 -0.0254  0.7221 -0.6913
    22 H(1)   Bbb    -0.0011    -0.566    -0.202    -0.189  0.6892  0.5136  0.5112
              Bcc     0.0025     1.324     0.472     0.441  0.7242 -0.4635 -0.5107
 
              Baa    -0.0065    -0.867    -0.309    -0.289  0.4628  0.7540  0.4662
    23 C(13)  Bbb    -0.0050    -0.668    -0.238    -0.223 -0.4533 -0.2507  0.8554
              Bcc     0.0114     1.535     0.548     0.512  0.7618 -0.6072  0.2258
 
              Baa    -0.0018    -0.971    -0.347    -0.324 -0.2126 -0.5669  0.7958
    24 H(1)   Bbb    -0.0015    -0.794    -0.283    -0.265  0.0561  0.8060  0.5892
              Bcc     0.0033     1.766     0.630     0.589  0.9755 -0.1700  0.1396
 
              Baa    -0.0014    -0.735    -0.262    -0.245  0.2340  0.3558  0.9048
    25 H(1)   Bbb    -0.0011    -0.565    -0.202    -0.188  0.5342  0.7306 -0.4254
              Bcc     0.0024     1.299     0.464     0.433  0.8124 -0.5829  0.0191
 
              Baa    -0.0047    -0.631    -0.225    -0.210  0.3718  0.8726  0.3167
    26 C(13)  Bbb    -0.0041    -0.549    -0.196    -0.183 -0.6718  0.0175  0.7405
              Bcc     0.0088     1.180     0.421     0.394  0.6406 -0.4881  0.5927
 
              Baa    -0.0904    -3.486    -1.244    -1.163  0.0079 -0.6026  0.7980
    27 N(14)  Bbb    -0.0871    -3.361    -1.199    -1.121  0.1894  0.7845  0.5905
              Bcc     0.1775     6.847     2.443     2.284  0.9819 -0.1464 -0.1203
 
              Baa    -0.0044    -2.351    -0.839    -0.784  0.1116  0.8975 -0.4267
    28 H(1)   Bbb    -0.0035    -1.849    -0.660    -0.617  0.8945  0.0963  0.4366
              Bcc     0.0079     4.201     1.499     1.401 -0.4329  0.4304  0.7920
 
              Baa    -0.0039    -2.091    -0.746    -0.698  0.4029  0.8075  0.4309
    29 H(1)   Bbb    -0.0033    -1.741    -0.621    -0.581  0.6824 -0.5788  0.4464
              Bcc     0.0072     3.833     1.368     1.279 -0.6099 -0.1142  0.7842
 
              Baa    -0.0168    -8.950    -3.193    -2.985  0.1188 -0.4139  0.9025
    30 H(1)   Bbb    -0.0055    -2.926    -1.044    -0.976 -0.3282  0.8415  0.4291
              Bcc     0.0223    11.876     4.238     3.961  0.9371  0.3472  0.0359
 
              Baa    -0.0079     0.570     0.203     0.190  0.3293  0.9179  0.2213
    31 O(17)  Bbb    -0.0070     0.505     0.180     0.168  0.8231 -0.1642 -0.5437
              Bcc     0.0148    -1.074    -0.383    -0.358  0.4627 -0.3612  0.8096
 
              Baa    -0.0018     0.128     0.046     0.043  0.3569  0.8623  0.3592
    32 O(17)  Bbb    -0.0015     0.107     0.038     0.036 -0.7012 -0.0067  0.7130
              Bcc     0.0032    -0.235    -0.084    -0.078  0.6172 -0.5063  0.6022
 
              Baa    -0.0013    -0.679    -0.242    -0.226  0.0942  0.8875  0.4511
    33 H(1)   Bbb    -0.0013    -0.668    -0.238    -0.223  0.8355  0.1760 -0.5205
              Bcc     0.0025     1.346     0.480     0.449  0.5414 -0.4259  0.7249
 
              Baa    -4.0387  -571.805  -204.034  -190.734  0.2339 -0.3861  0.8923
    34 Cu(63) Bbb     1.4567   206.240    73.592    68.794  0.3698  0.8841  0.2856
              Bcc     2.5820   365.565   130.443   121.939  0.8992 -0.2631 -0.3495
 
              Baa    -0.2148   -11.242    -4.011    -3.750  0.9314 -0.1587 -0.3276
    35 Cl(35) Bbb    -0.2136   -11.177    -3.988    -3.728  0.3194 -0.0754  0.9446
              Bcc     0.4284    22.419     8.000     7.478  0.1746  0.9844  0.0195
 
              Baa    -0.0048    -2.585    -0.922    -0.862  0.2789  0.1881  0.9417
    36 H(1)   Bbb    -0.0035    -1.890    -0.674    -0.631  0.7923  0.5091 -0.3364
              Bcc     0.0084     4.475     1.597     1.493 -0.5427  0.8399 -0.0070
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Apr 11 21:09:18 2022, MaxMem=  1073741824 cpu:        12.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.46993256D+00-5.56818280D+00-2.63403226D+00
 Polarizability= 2.23115685D+02-2.04924059D+00 2.05315243D+02
                 1.80872210D-01 3.47176193D+00 1.86682393D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -9.4116    0.0035    0.0036    0.0056    4.7602   17.4881
 Low frequencies ---   34.0568   44.6838   53.0989
 Diagonal vibrational polarizability:
      164.8601124     123.4871600     196.3410574
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     31.4914                44.3248                52.3198
 Red. masses --      7.5748                 5.0682                 3.1757
 Frc consts  --      0.0044                 0.0059                 0.0051
 IR Inten    --      3.8945                 2.6937                 2.7752
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.06  -0.21    -0.08  -0.03  -0.14    -0.11   0.00   0.01
     2   6    -0.02   0.01  -0.09    -0.04   0.02   0.01    -0.03   0.03   0.25
     3   6     0.00   0.06  -0.16    -0.01   0.03  -0.17     0.04  -0.01  -0.14
     4   1    -0.10  -0.20  -0.17    -0.18  -0.09  -0.13    -0.29  -0.01  -0.02
     5   1    -0.03  -0.07  -0.36    -0.07  -0.03  -0.22    -0.09   0.00  -0.03
     6   6     0.01   0.09   0.03     0.01   0.04  -0.05     0.07  -0.01  -0.03
     7   1    -0.02   0.02  -0.19    -0.04   0.00  -0.25    -0.02  -0.02  -0.31
     8   1     0.03   0.18  -0.23     0.07   0.08  -0.21     0.20  -0.01  -0.15
     9   7     0.00   0.05  -0.03     0.00   0.01  -0.01     0.06  -0.04   0.11
    10   1     0.07   0.07  -0.09     0.06   0.03   0.06     0.15  -0.01   0.40
    11   1    -0.09  -0.01  -0.03    -0.14   0.05   0.09    -0.20   0.15   0.39
    12   1    -0.03   0.07  -0.04     0.01  -0.01  -0.01     0.11  -0.15   0.14
    13   6     0.05  -0.05   0.18     0.00  -0.02   0.02     0.00  -0.02  -0.03
    14   1     0.02   0.23   0.09     0.06   0.11  -0.02     0.18   0.02  -0.04
    15   8     0.07  -0.08   0.18    -0.01  -0.03   0.02    -0.02   0.02  -0.03
    16   8     0.05  -0.12   0.31    -0.01  -0.07   0.05    -0.01  -0.08  -0.05
    17   1     0.04  -0.10   0.30     0.00  -0.08   0.05     0.01  -0.13  -0.04
    18   6     0.05  -0.01   0.03    -0.06  -0.14  -0.05    -0.02   0.05   0.00
    19   6     0.03  -0.05   0.06    -0.07  -0.17  -0.06    -0.04   0.01  -0.04
    20   6    -0.01  -0.05   0.07    -0.01  -0.02  -0.02    -0.03  -0.05  -0.05
    21   1     0.06  -0.08   0.07    -0.06  -0.22  -0.18    -0.02   0.00  -0.01
    22   1     0.01  -0.06   0.07    -0.13  -0.25   0.02    -0.06   0.03  -0.07
    23   6    -0.01  -0.01   0.04     0.00   0.02   0.02    -0.02  -0.01  -0.02
    24   1     0.00  -0.06   0.07     0.00   0.05  -0.11     0.01  -0.10  -0.04
    25   1    -0.04  -0.06   0.08     0.00   0.00   0.06    -0.07  -0.08  -0.10
    26   6    -0.04   0.01   0.03     0.04   0.13   0.02     0.02  -0.03  -0.01
    27   7     0.03   0.01   0.02    -0.01  -0.03  -0.05     0.00   0.03   0.01
    28   1     0.04   0.02   0.02    -0.09  -0.16   0.02    -0.05   0.08  -0.01
    29   1     0.09   0.00   0.04    -0.05  -0.18  -0.12    -0.01   0.06   0.03
    30   1     0.04   0.00   0.03     0.00  -0.01  -0.13     0.03   0.01   0.03
    31   8    -0.02   0.06   0.00     0.00   0.08  -0.01     0.06   0.01   0.03
    32   8    -0.10  -0.05   0.05     0.11   0.28   0.05     0.01  -0.10  -0.05
    33   1    -0.12  -0.03   0.04     0.13   0.34   0.05     0.04  -0.11  -0.04
    34  29     0.03   0.01   0.00     0.00  -0.01   0.01     0.01   0.03   0.02
    35  17    -0.07   0.06  -0.23     0.05  -0.04   0.13    -0.02   0.04  -0.02
    36   1    -0.03   0.01   0.03    -0.01   0.00   0.10    -0.06   0.02  -0.03
                      4                      5                      6
                      A                      A                      A
 Frequencies --     63.0270                78.4599                87.4898
 Red. masses --      7.5493                 3.5254                 7.6537
 Frc consts  --      0.0177                 0.0128                 0.0345
 IR Inten    --      3.6967                 2.3512                 7.5633
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.14   0.04  -0.05    -0.13   0.01   0.02     0.02  -0.01  -0.07
     2   6    -0.11  -0.05  -0.03    -0.10   0.00   0.10     0.00   0.03  -0.10
     3   6    -0.08   0.10  -0.06    -0.07   0.03  -0.03    -0.03  -0.01  -0.03
     4   1    -0.13   0.05  -0.05    -0.18   0.01   0.01     0.03  -0.04  -0.06
     5   1    -0.21   0.05  -0.06    -0.15   0.02   0.01     0.05  -0.02  -0.09
     6   6     0.00   0.06  -0.04    -0.03   0.01   0.01    -0.07   0.01  -0.02
     7   1    -0.08   0.17  -0.07    -0.09   0.05  -0.08    -0.02  -0.06  -0.01
     8   1    -0.11   0.11  -0.06    -0.03   0.03  -0.03    -0.03   0.01  -0.05
     9   7    -0.02  -0.03   0.00    -0.04  -0.04   0.03    -0.06   0.06  -0.05
    10   1    -0.16  -0.06  -0.04    -0.04  -0.03   0.17    -0.01   0.07  -0.14
    11   1    -0.10  -0.12  -0.02    -0.15   0.04   0.15     0.02   0.03  -0.12
    12   1     0.01  -0.02   0.01    -0.04  -0.10   0.04    -0.07   0.10  -0.06
    13   6     0.02   0.05  -0.03     0.00   0.00   0.03    -0.08   0.02  -0.03
    14   1     0.06   0.07  -0.05     0.00   0.04   0.02    -0.10   0.02  -0.01
    15   8     0.03  -0.13   0.15     0.02   0.02  -0.02    -0.08   0.15  -0.17
    16   8     0.03   0.22  -0.20     0.01  -0.02   0.10    -0.09  -0.11   0.10
    17   1     0.03   0.36  -0.33    -0.01  -0.04   0.13    -0.08  -0.21   0.21
    18   6    -0.04   0.02   0.03     0.06  -0.01  -0.02    -0.10  -0.01   0.11
    19   6     0.00   0.10  -0.03     0.14   0.23   0.07    -0.05   0.09   0.04
    20   6     0.06   0.05  -0.04     0.05   0.06   0.03    -0.01  -0.03   0.01
    21   1    -0.06   0.17   0.00     0.02   0.42   0.26    -0.12   0.18   0.11
    22   1     0.04   0.15  -0.07     0.39   0.36  -0.04     0.01   0.17  -0.04
    23   6     0.07   0.00   0.02     0.03   0.01  -0.02     0.01  -0.06   0.09
    24   1     0.06   0.03  -0.04     0.03  -0.01   0.14     0.03  -0.09   0.04
    25   1     0.08   0.05  -0.10     0.04   0.05  -0.06    -0.02  -0.05  -0.09
    26   6     0.13   0.00   0.03    -0.02   0.00  -0.03     0.14  -0.07   0.12
    27   7     0.00  -0.01   0.05     0.00  -0.02  -0.04    -0.05  -0.06   0.14
    28   1    -0.02  -0.02   0.05     0.18  -0.15   0.01    -0.07  -0.05   0.14
    29   1    -0.12   0.02   0.03    -0.07  -0.05  -0.08    -0.19  -0.01   0.12
    30   1    -0.01   0.00   0.04    -0.04   0.00  -0.04    -0.05  -0.06   0.14
    31   8     0.11  -0.05   0.06    -0.07  -0.05  -0.07     0.16  -0.12   0.23
    32   8     0.21   0.08   0.01    -0.01   0.07   0.00     0.28  -0.02   0.03
    33   1     0.25   0.08   0.02    -0.04   0.07  -0.01     0.37  -0.03   0.07
    34  29     0.01  -0.09   0.10     0.00  -0.04  -0.04    -0.06   0.04  -0.05
    35  17    -0.14  -0.03  -0.11     0.08  -0.06   0.00     0.09  -0.01  -0.08
    36   1     0.08  -0.01   0.04     0.07  -0.01  -0.03     0.00  -0.06   0.12
                      7                      8                      9
                      A                      A                      A
 Frequencies --    103.3361               108.7907               115.3332
 Red. masses --      3.8273                 2.6488                10.9244
 Frc consts  --      0.0241                 0.0185                 0.0856
 IR Inten    --      5.4686                 2.6063                10.0220
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.03  -0.04    -0.05   0.00  -0.01    -0.08   0.13   0.09
     2   6     0.02  -0.01  -0.05    -0.04   0.00   0.02    -0.07   0.09   0.06
     3   6     0.01  -0.01  -0.01    -0.03   0.01  -0.02    -0.08   0.05   0.03
     4   1     0.05  -0.06  -0.03    -0.07  -0.01  -0.01    -0.08   0.22   0.06
     5   1     0.04  -0.03  -0.06    -0.06   0.00  -0.03    -0.08   0.13   0.19
     6   6     0.00  -0.01   0.00    -0.02   0.01   0.00    -0.08   0.03  -0.04
     7   1     0.02  -0.02   0.02    -0.04   0.01  -0.03    -0.08   0.07   0.01
     8   1    -0.01   0.00  -0.02    -0.03   0.02  -0.03    -0.06  -0.02   0.07
     9   7     0.01   0.01  -0.01    -0.03  -0.01   0.01    -0.07   0.01  -0.10
    10   1     0.01   0.01  -0.08    -0.02  -0.01   0.03    -0.06   0.01   0.15
    11   1     0.04  -0.04  -0.06    -0.06   0.00   0.03    -0.08   0.19   0.06
    12   1     0.01   0.04  -0.01    -0.02  -0.02   0.01    -0.13  -0.11  -0.10
    13   6    -0.01  -0.01  -0.01    -0.02   0.01   0.00     0.00   0.00   0.02
    14   1     0.00  -0.01   0.00    -0.01   0.01   0.00    -0.12   0.04  -0.02
    15   8    -0.01  -0.02   0.02    -0.01   0.01  -0.02     0.04  -0.09   0.02
    16   8    -0.01   0.01  -0.04    -0.01   0.00   0.02     0.02   0.01   0.11
    17   1     0.00   0.02  -0.06    -0.02  -0.01   0.03    -0.02   0.08   0.10
    18   6    -0.08  -0.16  -0.03    -0.01   0.00  -0.01     0.17   0.00   0.02
    19   6     0.02   0.13   0.02    -0.02  -0.06  -0.03     0.13  -0.08   0.07
    20   6    -0.02  -0.05  -0.02     0.09   0.25   0.05     0.05  -0.11   0.06
    21   1    -0.14   0.35   0.21     0.02  -0.18  -0.28     0.19  -0.13   0.10
    22   1     0.29   0.27  -0.10    -0.17  -0.23   0.16     0.11  -0.08   0.06
    23   6    -0.02   0.00   0.01     0.08   0.06   0.02     0.04  -0.02   0.03
    24   1     0.04  -0.17   0.06    -0.07   0.50  -0.09     0.09  -0.16   0.09
    25   1    -0.11  -0.10  -0.13     0.31   0.37   0.24    -0.02  -0.14   0.06
    26   6     0.02   0.07   0.01     0.03   0.01   0.01     0.11   0.02   0.04
    27   7    -0.05  -0.05  -0.04    -0.01  -0.01   0.00     0.09   0.00   0.00
    28   1     0.03  -0.36   0.12    -0.03   0.05  -0.04     0.15   0.05  -0.03
    29   1    -0.27  -0.25  -0.18     0.03   0.02   0.02     0.25   0.01   0.04
    30   1    -0.03  -0.02  -0.11    -0.05   0.02  -0.02     0.07  -0.01   0.04
    31   8     0.15   0.28   0.03     0.07   0.06   0.02     0.20   0.14   0.09
    32   8    -0.09  -0.11  -0.01    -0.05  -0.13   0.00     0.09  -0.10  -0.01
    33   1    -0.06  -0.05   0.00    -0.07  -0.17  -0.01     0.14  -0.07   0.00
    34  29    -0.01   0.00   0.03    -0.01  -0.02   0.00     0.01   0.00  -0.21
    35  17     0.03  -0.01   0.02     0.04  -0.03  -0.01    -0.26  -0.02   0.17
    36   1    -0.03  -0.02   0.07     0.19  -0.01   0.01     0.00   0.00   0.05
                     10                     11                     12
                      A                      A                      A
 Frequencies --    136.0185               156.1907               159.2626
 Red. masses --      3.6518                 5.8704                 5.7963
 Frc consts  --      0.0398                 0.0844                 0.0866
 IR Inten    --      7.9105                25.6199                 4.2107
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09  -0.08  -0.02     0.06  -0.06  -0.03    -0.04  -0.15  -0.06
     2   6    -0.09  -0.15  -0.07     0.07   0.11   0.10    -0.01  -0.12   0.02
     3   6    -0.09  -0.01   0.03     0.02  -0.05   0.01    -0.03  -0.01   0.03
     4   1    -0.03  -0.08  -0.01    -0.03  -0.20   0.00    -0.05  -0.30  -0.01
     5   1    -0.15  -0.07  -0.03     0.16  -0.08  -0.16    -0.06  -0.15  -0.22
     6   6    -0.03  -0.05   0.01    -0.03  -0.01   0.02     0.05  -0.05   0.03
     7   1    -0.07   0.04   0.07     0.03  -0.08   0.05     0.01   0.06   0.12
     8   1    -0.16   0.00   0.02     0.01  -0.02  -0.01    -0.15   0.05   0.00
     9   7    -0.03  -0.09   0.02    -0.02   0.03  -0.03     0.03  -0.12   0.00
    10   1    -0.18  -0.13  -0.13     0.29   0.11   0.22     0.07  -0.11   0.07
    11   1    -0.04  -0.25  -0.10    -0.07   0.30   0.19    -0.08  -0.09   0.08
    12   1    -0.02  -0.05   0.02    -0.07  -0.04  -0.04    -0.02  -0.17  -0.01
    13   6     0.01  -0.01  -0.02    -0.02  -0.05   0.06     0.14   0.00   0.00
    14   1    -0.01  -0.05   0.01    -0.07  -0.01   0.03     0.06  -0.05   0.03
    15   8     0.03   0.04  -0.10    -0.01  -0.23   0.24     0.18  -0.01  -0.06
    16   8     0.02  -0.01   0.02    -0.01   0.10  -0.10     0.18   0.11   0.02
    17   1     0.00  -0.04   0.08    -0.02   0.24  -0.24     0.12   0.13   0.08
    18   6     0.08   0.23   0.04     0.01   0.15   0.04    -0.19  -0.05   0.03
    19   6    -0.01  -0.01   0.00    -0.04   0.02   0.03    -0.15   0.07  -0.01
    20   6    -0.05  -0.09  -0.02    -0.07  -0.01   0.02    -0.07   0.09  -0.01
    21   1     0.11  -0.13   0.01     0.03  -0.05   0.03    -0.23   0.14  -0.03
    22   1    -0.16  -0.01  -0.03    -0.12   0.01   0.02    -0.08   0.09  -0.02
    23   6    -0.04   0.02  -0.01    -0.07   0.00   0.01    -0.05   0.06   0.06
    24   1     0.02  -0.17   0.01    -0.06  -0.04   0.04    -0.06   0.11  -0.04
    25   1    -0.13  -0.13  -0.07    -0.09  -0.02   0.00    -0.04   0.10  -0.02
    26   6     0.01   0.07   0.00    -0.02   0.02   0.02    -0.05   0.00   0.07
    27   7     0.03   0.08   0.04    -0.04   0.03   0.03    -0.07   0.05   0.05
    28   1     0.00   0.41  -0.13    -0.02   0.26  -0.08    -0.18  -0.17   0.18
    29   1     0.24   0.33   0.20     0.11   0.21   0.15    -0.31  -0.12  -0.07
    30   1     0.00   0.05   0.14    -0.07   0.02   0.11    -0.01   0.05  -0.02
    31   8     0.06   0.16   0.01     0.01   0.04   0.07    -0.07  -0.07   0.11
    32   8    -0.01   0.04  -0.01     0.02   0.01  -0.01    -0.02  -0.03   0.03
    33   1     0.02   0.10   0.00     0.06   0.03   0.00    -0.02  -0.10   0.04
    34  29     0.01  -0.03   0.02    -0.06   0.02  -0.09     0.04   0.01  -0.10
    35  17     0.06  -0.01   0.00     0.16  -0.08  -0.03    -0.02   0.08   0.05
    36   1    -0.12   0.06  -0.01    -0.08   0.02   0.01    -0.05   0.06   0.05
                     13                     14                     15
                      A                      A                      A
 Frequencies --    161.7283               203.9672               229.1953
 Red. masses --      3.2464                 5.9528                 5.0758
 Frc consts  --      0.0500                 0.1459                 0.1571
 IR Inten    --      2.0669                 4.7790                 3.1202
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.23   0.13     0.12   0.01  -0.05     0.02   0.03   0.00
     2   6    -0.03   0.01  -0.04     0.13   0.17   0.08     0.04  -0.10  -0.03
     3   6     0.04   0.04  -0.04     0.09   0.03  -0.01     0.09   0.06  -0.04
     4   1     0.05   0.53   0.04     0.03  -0.11  -0.02     0.06   0.09  -0.02
     5   1    -0.09   0.25   0.45     0.21   0.00  -0.17    -0.06   0.04   0.05
     6   6     0.04   0.01  -0.11     0.03   0.07   0.01     0.13   0.04   0.04
     7   1    -0.01   0.05  -0.18     0.09  -0.02   0.00     0.07   0.07  -0.11
     8   1     0.16  -0.10   0.03     0.10   0.07  -0.04     0.15   0.08  -0.05
     9   7     0.04  -0.01  -0.09     0.03   0.09  -0.04     0.12  -0.02   0.10
    10   1    -0.24  -0.09  -0.06     0.34   0.17   0.21    -0.10  -0.08  -0.14
    11   1     0.10  -0.05  -0.14    -0.01   0.36   0.17     0.10  -0.26  -0.07
    12   1     0.06  -0.03  -0.08    -0.01   0.03  -0.05     0.16   0.05   0.11
    13   6     0.05  -0.05  -0.03     0.03   0.09  -0.01     0.08   0.05   0.03
    14   1     0.04   0.03  -0.10     0.00   0.07   0.01     0.20   0.07   0.04
    15   8     0.05  -0.11   0.02     0.05   0.16  -0.12     0.05   0.11   0.03
    16   8     0.05  -0.12   0.04     0.05   0.07   0.08     0.07   0.02   0.01
    17   1     0.05  -0.07  -0.01     0.02   0.02   0.17     0.09  -0.03   0.03
    18   6    -0.09   0.04   0.03    -0.07   0.11   0.04     0.06  -0.01  -0.05
    19   6    -0.09   0.04  -0.02    -0.09   0.06  -0.05     0.04  -0.03   0.11
    20   6    -0.05   0.02  -0.02    -0.02  -0.01  -0.07    -0.11   0.05   0.13
    21   1    -0.10   0.05  -0.02    -0.07   0.04  -0.05     0.09  -0.07   0.13
    22   1    -0.10   0.05  -0.03    -0.15   0.08  -0.09     0.08  -0.08   0.18
    23   6    -0.04   0.02   0.02     0.00  -0.03   0.01    -0.15   0.00  -0.04
    24   1    -0.03   0.02  -0.03     0.01  -0.04  -0.07    -0.24   0.13   0.17
    25   1    -0.05   0.02  -0.05    -0.02  -0.02  -0.14    -0.05   0.09   0.25
    26   6    -0.02   0.01   0.03    -0.02   0.01   0.02    -0.06   0.01  -0.04
    27   7    -0.04   0.03   0.04    -0.03  -0.02   0.06    -0.10  -0.02  -0.09
    28   1    -0.10   0.04   0.04    -0.10   0.19  -0.03     0.12   0.01  -0.15
    29   1    -0.11   0.04   0.03    -0.06   0.18   0.15     0.14   0.01  -0.03
    30   1    -0.03   0.02   0.03    -0.07  -0.02   0.11    -0.12  -0.02  -0.06
    31   8    -0.02   0.02   0.04    -0.01   0.07  -0.04     0.00   0.02   0.11
    32   8    -0.03   0.00   0.02    -0.08   0.03   0.08     0.09   0.01  -0.19
    33   1    -0.03   0.00   0.02    -0.12   0.10   0.06     0.26  -0.01  -0.13
    34  29     0.01  -0.03   0.00     0.00  -0.13   0.00    -0.08   0.00  -0.01
    35  17     0.04  -0.01  -0.01    -0.08  -0.16  -0.01    -0.03  -0.10  -0.01
    36   1    -0.05   0.02   0.02    -0.01  -0.03   0.03    -0.11  -0.02  -0.06
                     16                     17                     18
                      A                      A                      A
 Frequencies --    254.3247               265.0122               295.9381
 Red. masses --      5.2754                 5.0259                 7.2495
 Frc consts  --      0.2010                 0.2080                 0.3741
 IR Inten    --     23.8075                13.7354                81.2400
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.00   0.01     0.00   0.00   0.00     0.01   0.01   0.00
     2   6    -0.02  -0.16  -0.06    -0.01   0.04   0.00     0.02  -0.01   0.02
     3   6     0.05   0.06  -0.02    -0.03   0.00   0.02     0.04  -0.03  -0.05
     4   1     0.03   0.07  -0.01     0.00  -0.04   0.01    -0.01   0.06  -0.02
     5   1    -0.14   0.02   0.06     0.03  -0.01  -0.03     0.01   0.01   0.05
     6   6     0.09   0.04   0.09    -0.05   0.01   0.00     0.02  -0.03  -0.04
     7   1     0.02   0.06  -0.09    -0.02  -0.01   0.07     0.02  -0.04  -0.10
     8   1     0.10   0.09  -0.04    -0.07   0.00   0.03     0.10  -0.04  -0.04
     9   7     0.09  -0.01   0.16    -0.04   0.03  -0.02     0.02  -0.05  -0.04
    10   1    -0.24  -0.10  -0.25     0.03   0.05   0.02     0.04  -0.04   0.06
    11   1     0.10  -0.41  -0.14    -0.03   0.08   0.01     0.01   0.04   0.02
    12   1     0.10   0.06   0.15    -0.07   0.01  -0.03     0.04  -0.06  -0.03
    13   6    -0.01   0.03   0.08    -0.06   0.00  -0.01     0.07  -0.01  -0.03
    14   1     0.18   0.08   0.09    -0.07  -0.01   0.00     0.02  -0.02  -0.04
    15   8    -0.08   0.08   0.13    -0.05   0.01  -0.02     0.11  -0.02  -0.06
    16   8    -0.06  -0.03  -0.06    -0.07  -0.02   0.00     0.14   0.09   0.07
    17   1     0.02  -0.10  -0.10    -0.06  -0.03  -0.01     0.04   0.15   0.15
    18   6    -0.05   0.02   0.03     0.00  -0.06  -0.04     0.07  -0.05  -0.01
    19   6    -0.04   0.03  -0.09     0.00  -0.04   0.01     0.07  -0.07  -0.06
    20   6     0.07  -0.03  -0.10    -0.04  -0.03   0.02     0.12  -0.11  -0.07
    21   1    -0.06   0.05  -0.11    -0.01  -0.02   0.03     0.07  -0.06  -0.06
    22   1    -0.07   0.06  -0.14     0.04  -0.03   0.00     0.05  -0.04  -0.10
    23   6     0.10   0.03   0.04    -0.01   0.27   0.03     0.15   0.18   0.04
    24   1     0.18  -0.10  -0.14     0.14  -0.16  -0.01     0.37  -0.29  -0.12
    25   1     0.02  -0.07  -0.19    -0.27  -0.13   0.02    -0.14  -0.23  -0.14
    26   6     0.04   0.01   0.04    -0.03   0.11   0.04     0.08   0.07   0.03
    27   7     0.07   0.03   0.06     0.10   0.25  -0.04     0.10   0.13  -0.01
    28   1    -0.08   0.01   0.09    -0.04  -0.18   0.20     0.03  -0.11   0.12
    29   1    -0.10   0.01   0.02    -0.03  -0.19  -0.27     0.06  -0.13  -0.15
    30   1     0.07   0.03   0.03     0.14   0.28  -0.18     0.01   0.21  -0.09
    31   8    -0.01  -0.02  -0.05    -0.08  -0.06   0.16    -0.01  -0.06  -0.01
    32   8    -0.07  -0.01   0.16     0.01  -0.05  -0.12    -0.03  -0.05   0.06
    33   1    -0.22  -0.01   0.11     0.01  -0.33  -0.09    -0.20  -0.24   0.02
    34  29     0.00   0.07  -0.08     0.08  -0.02   0.02    -0.23  -0.01   0.04
    35  17    -0.03  -0.15   0.00     0.00  -0.12  -0.03     0.03   0.03   0.00
    36   1     0.07   0.04   0.06    -0.13   0.33   0.03     0.07   0.20   0.08
                     19                     20                     21
                      A                      A                      A
 Frequencies --    310.3263               321.3760               402.2005
 Red. masses --      6.2034                 3.4584                 5.2277
 Frc consts  --      0.3520                 0.2105                 0.4982
 IR Inten    --     65.9300                24.1860                18.1536
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.03  -0.02     0.00   0.00  -0.04     0.00   0.00   0.00
     2   6    -0.02   0.05   0.03     0.02   0.02   0.02     0.00  -0.01   0.00
     3   6    -0.13   0.09   0.13    -0.06   0.20   0.14     0.01   0.01   0.00
     4   1    -0.01  -0.20   0.05     0.05  -0.21   0.05     0.00   0.01   0.00
     5   1    -0.02  -0.03  -0.19    -0.05   0.00  -0.26    -0.01   0.00   0.01
     6   6     0.01  -0.03  -0.11     0.09   0.08  -0.01     0.01   0.01   0.02
     7   1     0.00   0.28   0.40     0.06   0.37   0.41     0.00   0.00  -0.02
     8   1    -0.49   0.04   0.18    -0.42   0.20   0.17     0.03   0.01  -0.01
     9   7    -0.01  -0.04  -0.11     0.06   0.00  -0.02     0.01  -0.02  -0.02
    10   1     0.12   0.00   0.16     0.10   0.02   0.07     0.00  -0.02   0.01
    11   1    -0.12   0.19   0.09    -0.05   0.06   0.08     0.00   0.00   0.00
    12   1     0.03  -0.09  -0.09     0.06  -0.03  -0.01    -0.04  -0.05  -0.03
    13   6     0.09  -0.04  -0.11     0.04   0.03  -0.02     0.00   0.01   0.02
    14   1    -0.04  -0.10  -0.13     0.10   0.04  -0.03     0.00   0.02   0.02
    15   8     0.09  -0.08  -0.06    -0.03   0.05   0.08    -0.01   0.02   0.02
    16   8     0.12  -0.11   0.00    -0.03  -0.20  -0.08    -0.01   0.00  -0.01
    17   1     0.10  -0.03  -0.06     0.10  -0.21  -0.24     0.01  -0.02   0.00
    18   6     0.00   0.00   0.01     0.01   0.00   0.00    -0.11  -0.06   0.24
    19   6     0.01   0.00   0.00     0.00  -0.01  -0.01    -0.08  -0.04   0.13
    20   6     0.01   0.01   0.00     0.01  -0.01  -0.01     0.03  -0.01   0.11
    21   1     0.01   0.00  -0.01     0.01  -0.01  -0.01    -0.11  -0.03   0.05
    22   1     0.01   0.00   0.01     0.00  -0.01  -0.01    -0.13  -0.05   0.13
    23   6     0.00  -0.05  -0.02     0.01   0.03   0.01     0.03   0.00   0.00
    24   1    -0.04   0.06   0.01     0.04  -0.04  -0.01     0.00   0.01   0.12
    25   1     0.07   0.04   0.02    -0.03  -0.03  -0.02     0.03  -0.01   0.13
    26   6     0.00  -0.02  -0.02     0.01   0.01   0.01     0.01  -0.03  -0.14
    27   7     0.00  -0.03   0.01     0.00   0.01  -0.01     0.09   0.12   0.21
    28   1     0.01   0.00  -0.01     0.00  -0.01   0.00    -0.16  -0.20   0.51
    29   1     0.00   0.01   0.03     0.01  -0.01  -0.01    -0.22  -0.20   0.01
    30   1     0.04  -0.06   0.02    -0.03   0.03  -0.01     0.16   0.08   0.21
    31   8     0.02   0.01  -0.04     0.00  -0.01   0.01     0.02   0.06  -0.28
    32   8     0.00   0.01   0.01     0.00  -0.01   0.00     0.06   0.01  -0.19
    33   1     0.00   0.08   0.00    -0.02  -0.04   0.00     0.20   0.03  -0.15
    34  29    -0.01   0.16   0.07    -0.03  -0.07  -0.02    -0.02  -0.01  -0.02
    35  17    -0.05  -0.19  -0.02     0.02   0.08   0.01     0.01  -0.01   0.00
    36   1     0.02  -0.05  -0.03     0.00   0.03   0.02     0.00   0.08  -0.15
                     22                     23                     24
                      A                      A                      A
 Frequencies --    453.9640               506.5906               526.6178
 Red. masses --      3.4587                 3.7691                 4.0647
 Frc consts  --      0.4200                 0.5699                 0.6642
 IR Inten    --     33.2488                10.2312                29.7147
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.00   0.03     0.01   0.00   0.00    -0.01   0.01  -0.01
     2   6    -0.05   0.04  -0.03     0.01  -0.02   0.01    -0.05   0.12  -0.03
     3   6    -0.01  -0.07  -0.02     0.01   0.01   0.00    -0.05  -0.02   0.01
     4   1    -0.06   0.06   0.00     0.01   0.01   0.00    -0.04  -0.05   0.01
     5   1     0.02  -0.01   0.10    -0.01   0.00   0.00     0.10  -0.01  -0.06
     6   6    -0.04  -0.01   0.13     0.01   0.00  -0.01    -0.05   0.00   0.06
     7   1    -0.10  -0.23  -0.19     0.01   0.01   0.00    -0.05  -0.05   0.01
     8   1     0.22   0.00  -0.08     0.01   0.01   0.00    -0.05   0.01   0.00
     9   7    -0.10  -0.04  -0.17     0.01  -0.04  -0.04    -0.05   0.22   0.24
    10   1     0.01  -0.03   0.08     0.03  -0.05   0.05    -0.19   0.26  -0.25
    11   1    -0.06   0.19  -0.03    -0.01   0.02   0.02     0.05  -0.13  -0.09
    12   1    -0.24  -0.10  -0.22    -0.03  -0.07  -0.05     0.07   0.34   0.27
    13   6     0.12  -0.02   0.15    -0.02   0.01   0.00     0.05  -0.07   0.00
    14   1    -0.20   0.14   0.23     0.01   0.00  -0.01    -0.03   0.02   0.06
    15   8     0.06   0.16   0.09    -0.02   0.02   0.01     0.12  -0.11  -0.09
    16   8     0.06  -0.06  -0.18    -0.02   0.01   0.02     0.07  -0.06  -0.11
    17   1     0.23  -0.55   0.08    -0.03   0.06  -0.01     0.12  -0.47   0.24
    18   6     0.01   0.00  -0.01     0.02  -0.02  -0.06    -0.02   0.01  -0.01
    19   6     0.01   0.00   0.00     0.01  -0.01   0.02    -0.03  -0.01   0.05
    20   6     0.00   0.00   0.00    -0.16   0.05   0.02    -0.05   0.00   0.04
    21   1     0.01   0.00   0.00     0.03  -0.01   0.08    -0.02  -0.01   0.06
    22   1     0.01   0.00   0.00     0.07  -0.02   0.05    -0.01  -0.01   0.06
    23   6     0.00   0.01   0.00    -0.13  -0.01  -0.10    -0.01   0.05   0.00
    24   1     0.01  -0.01   0.00    -0.34   0.17   0.07    -0.01  -0.04   0.05
    25   1    -0.01   0.00   0.00    -0.04   0.12   0.16    -0.12  -0.03   0.04
    26   6     0.01   0.00   0.00     0.08  -0.16  -0.01     0.07   0.00  -0.01
    27   7    -0.01   0.00  -0.01     0.05   0.20  -0.05    -0.05   0.03  -0.03
    28   1     0.01   0.01  -0.02     0.00  -0.14   0.13    -0.01   0.02  -0.04
    29   1     0.02   0.01   0.00    -0.02  -0.14  -0.27     0.02   0.00  -0.02
    30   1    -0.01   0.00  -0.01     0.17   0.13  -0.05    -0.09   0.06  -0.05
    31   8     0.00   0.00   0.01     0.14  -0.04  -0.06     0.04  -0.03  -0.09
    32   8     0.00   0.00   0.01     0.01  -0.02   0.21     0.02  -0.02   0.05
    33   1    -0.01  -0.01   0.01    -0.06   0.45   0.15    -0.10  -0.09   0.02
    34  29     0.00   0.01   0.01    -0.01  -0.01   0.00    -0.01  -0.01  -0.01
    35  17    -0.01  -0.01   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.01    -0.24   0.13  -0.28    -0.03   0.05   0.03
                     25                     26                     27
                      A                      A                      A
 Frequencies --    535.0090               556.4806               609.7808
 Red. masses --      3.1252                 1.4326                 2.0433
 Frc consts  --      0.5270                 0.2614                 0.4476
 IR Inten    --      1.9469               141.1862                10.7755
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.01   0.04  -0.03     0.03   0.10  -0.11
     2   6    -0.01   0.03  -0.01     0.05  -0.03   0.01     0.08   0.00   0.00
     3   6    -0.01   0.00   0.00    -0.01   0.05   0.00    -0.13  -0.03  -0.07
     4   1    -0.01  -0.01   0.00     0.04   0.09  -0.04     0.05   0.44  -0.23
     5   1     0.02   0.00  -0.02    -0.04   0.05   0.03     0.01   0.12   0.30
     6   6    -0.01   0.00   0.02     0.03  -0.01   0.00    -0.01  -0.08   0.09
     7   1    -0.01   0.00   0.01     0.03   0.11   0.10     0.00   0.07   0.24
     8   1    -0.02   0.01   0.00    -0.16   0.04   0.01    -0.41   0.03  -0.08
     9   7    -0.01   0.06   0.06     0.05  -0.05  -0.03     0.02  -0.03   0.04
    10   1    -0.04   0.07  -0.06     0.10  -0.05   0.07     0.22   0.01   0.06
    11   1     0.01  -0.03  -0.02    -0.01   0.02   0.05    -0.05   0.04   0.11
    12   1     0.00   0.08   0.06     0.02  -0.06  -0.04    -0.02   0.02   0.02
    13   6     0.01  -0.03   0.01    -0.05  -0.05   0.03     0.00  -0.10   0.10
    14   1    -0.01   0.02   0.03     0.05   0.05   0.02     0.06   0.09   0.14
    15   8     0.03  -0.03  -0.03    -0.03  -0.05  -0.01     0.01   0.03  -0.04
    16   8     0.02  -0.01  -0.04    -0.03   0.09  -0.03     0.00  -0.01  -0.01
    17   1     0.03  -0.21   0.16    -0.10  -0.57   0.73     0.01   0.31  -0.34
    18   6     0.04  -0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.06   0.01  -0.11     0.00   0.00   0.01     0.00   0.00   0.00
    20   6     0.06   0.02  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.04   0.03  -0.13     0.00   0.00   0.01     0.00   0.00   0.00
    22   1     0.03   0.02  -0.13     0.00   0.00   0.01     0.00   0.00   0.00
    23   6    -0.03  -0.11  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.11   0.18  -0.10     0.01  -0.01   0.00     0.00   0.00   0.00
    25   1     0.27   0.12  -0.03    -0.01  -0.01   0.00     0.00   0.00   0.00
    26   6    -0.15  -0.08  -0.01     0.01   0.01   0.00     0.00   0.00   0.00
    27   7     0.16   0.04   0.07    -0.01  -0.01  -0.01     0.00   0.00   0.00
    28   1     0.00  -0.14   0.25     0.00   0.01  -0.02     0.00   0.00   0.00
    29   1    -0.11  -0.11  -0.08     0.01   0.01   0.01     0.00   0.00   0.00
    30   1     0.28  -0.05   0.13    -0.01   0.00  -0.01     0.00   0.00   0.00
    31   8    -0.03   0.05   0.17     0.00   0.00  -0.01     0.00   0.00   0.00
    32   8    -0.06   0.04  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.25   0.48   0.01    -0.02  -0.04   0.00     0.01   0.02   0.00
    34  29    -0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.04  -0.04  -0.23     0.01   0.00   0.02     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    640.6641               662.7704               686.3160
 Red. masses --      1.3260                 3.6666                 2.9207
 Frc consts  --      0.3207                 0.9489                 0.8106
 IR Inten    --    152.4542                24.4689               105.7587
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02   0.01   0.04     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.13   0.18   0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01  -0.21   0.12     0.00  -0.01   0.01
     5   1     0.00   0.00   0.00    -0.13   0.03  -0.25     0.00   0.00  -0.01
     6   6     0.00   0.00  -0.01     0.03   0.07   0.19     0.00   0.00   0.01
     7   1     0.00   0.00   0.00     0.03   0.10  -0.20     0.00   0.01   0.00
     8   1     0.00   0.00   0.00     0.38   0.23  -0.01     0.01   0.00   0.00
     9   7     0.00   0.00   0.00     0.01  -0.03  -0.07     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.04  -0.07   0.03    -0.01   0.00   0.00
    11   1     0.00   0.00   0.00     0.03   0.02  -0.04     0.00   0.00   0.00
    12   1     0.01   0.00   0.00    -0.22  -0.09  -0.14     0.01   0.00   0.00
    13   6     0.00   0.00   0.00    -0.08  -0.12   0.13     0.00  -0.01   0.01
    14   1     0.00  -0.01  -0.01    -0.05   0.23   0.27     0.00   0.01   0.01
    15   8     0.00   0.00   0.01     0.09  -0.12  -0.20     0.00   0.00  -0.01
    16   8     0.00   0.00   0.00    -0.11  -0.01  -0.03     0.00   0.00   0.00
    17   1     0.00  -0.01   0.01    -0.07   0.24  -0.35     0.00   0.01  -0.01
    18   6    -0.03   0.01  -0.02    -0.01   0.00  -0.01     0.08  -0.02  -0.01
    19   6    -0.03   0.00   0.04     0.00   0.00   0.01     0.05   0.00  -0.10
    20   6     0.07  -0.01   0.04     0.01   0.00   0.01    -0.12   0.03  -0.07
    21   1    -0.04  -0.02  -0.03    -0.01   0.00   0.00     0.07   0.03   0.04
    22   1    -0.05  -0.03   0.07     0.00   0.00   0.01     0.11   0.06  -0.15
    23   6     0.05   0.06   0.01     0.01   0.00   0.00    -0.05   0.01   0.13
    24   1     0.23  -0.16   0.05     0.03  -0.02   0.01    -0.21   0.17  -0.15
    25   1    -0.11  -0.10  -0.07    -0.01  -0.01  -0.01     0.03   0.11   0.06
    26   6    -0.02  -0.03  -0.01     0.00   0.00  -0.01     0.01   0.08   0.16
    27   7    -0.05   0.00  -0.03    -0.01  -0.01  -0.01     0.03  -0.02   0.02
    28   1    -0.03   0.05  -0.08    -0.01   0.02  -0.02     0.08  -0.02   0.00
    29   1     0.03   0.03   0.01     0.02   0.01   0.01     0.02   0.00   0.02
    30   1    -0.12   0.06  -0.08    -0.01  -0.01  -0.01     0.04  -0.02   0.03
    31   8     0.00  -0.01   0.00     0.00   0.00   0.01    -0.12   0.04  -0.14
    32   8    -0.03  -0.05  -0.01     0.00   0.00   0.00     0.09  -0.13   0.01
    33   1     0.44   0.77   0.08    -0.01   0.03   0.00     0.71   0.17   0.19
    34  29     0.01   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.13   0.04  -0.06     0.02   0.00  -0.01    -0.16   0.01   0.29
                     31                     32                     33
                      A                      A                      A
 Frequencies --    715.3625               728.4994               766.9038
 Red. masses --      4.1398                 2.8877                 2.8522
 Frc consts  --      1.2482                 0.9030                 0.9884
 IR Inten    --     13.0021                 9.0822                67.3320
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.12   0.03  -0.08     0.01   0.00   0.00     0.00   0.00   0.00
     2   6     0.12  -0.14   0.04     0.01  -0.01   0.00     0.00   0.00   0.00
     3   6     0.01   0.06  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.24   0.29  -0.15     0.01   0.02  -0.01     0.00   0.00   0.00
     5   1    -0.15   0.07   0.20    -0.01   0.00   0.02     0.00   0.00   0.00
     6   6    -0.14   0.14   0.01    -0.01   0.01   0.00     0.00   0.00   0.00
     7   1    -0.02  -0.29   0.01     0.00  -0.02   0.00     0.00   0.00   0.00
     8   1     0.16   0.20  -0.11     0.01   0.01  -0.01     0.00   0.00   0.00
     9   7    -0.20  -0.13   0.10    -0.01   0.00   0.01     0.00   0.00   0.00
    10   1     0.37  -0.07   0.10     0.02   0.00   0.00     0.00   0.00   0.00
    11   1    -0.02   0.04   0.14     0.00   0.00   0.01     0.00   0.00   0.00
    12   1    -0.20  -0.06   0.10    -0.02  -0.01   0.00    -0.01   0.00   0.00
    13   6     0.00   0.22  -0.11     0.00   0.01  -0.01     0.00   0.00   0.00
    14   1    -0.03  -0.01  -0.08     0.00   0.00  -0.01     0.00   0.00   0.00
    15   8     0.13  -0.08   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    16   8    -0.07  -0.07  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    17   1     0.13  -0.29  -0.06     0.01  -0.02   0.00     0.00   0.00   0.00
    18   6     0.01   0.00   0.01    -0.10   0.03  -0.18    -0.01  -0.01   0.03
    19   6     0.02   0.00  -0.01    -0.16   0.01   0.06    -0.03  -0.03   0.02
    20   6    -0.01   0.00  -0.01     0.03  -0.04   0.12    -0.08  -0.02   0.00
    21   1     0.03  -0.01  -0.01    -0.30   0.21   0.23    -0.12   0.13   0.26
    22   1     0.00   0.00  -0.01     0.19   0.12   0.01     0.18   0.13  -0.13
    23   6    -0.01   0.00   0.00     0.06  -0.07   0.04     0.01  -0.01  -0.01
    24   1    -0.01   0.01  -0.01    -0.03   0.05   0.08    -0.28   0.22  -0.09
    25   1    -0.01   0.00   0.00     0.18   0.02   0.06     0.14   0.10   0.22
    26   6     0.00   0.00   0.00    -0.04  -0.02   0.05     0.18   0.22  -0.10
    27   7    -0.02   0.00   0.01     0.21   0.01  -0.07     0.07  -0.05   0.03
    28   1     0.01  -0.02   0.03    -0.27   0.28  -0.31    -0.08   0.11  -0.04
    29   1    -0.01  -0.01   0.00     0.16   0.15   0.00     0.09   0.05   0.14
    30   1    -0.02   0.00   0.02     0.41  -0.07  -0.17     0.13  -0.08   0.03
    31   8     0.00   0.00   0.00    -0.03   0.04  -0.01     0.05  -0.13   0.04
    32   8     0.00   0.00   0.00     0.05  -0.01   0.01    -0.13  -0.02  -0.06
    33   1     0.00   0.00   0.00     0.12  -0.18   0.04    -0.14   0.54  -0.11
    34  29     0.00   0.01   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.01   0.00   0.01     0.06  -0.05  -0.02    -0.12  -0.04   0.27
                     34                     35                     36
                      A                      A                      A
 Frequencies --    829.2778               830.4562               882.1666
 Red. masses --      2.6305                 2.1091                 2.0309
 Frc consts  --      1.0658                 0.8570                 0.9312
 IR Inten    --      6.6046                 1.6218                 8.9724
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.04   0.00    -0.04  -0.03   0.00    -0.09  -0.04  -0.04
     2   6    -0.03   0.02  -0.01    -0.02   0.02  -0.01     0.01  -0.04  -0.07
     3   6    -0.05  -0.10   0.01    -0.03  -0.08   0.00     0.01   0.02   0.09
     4   1    -0.09   0.11  -0.06    -0.07   0.08  -0.04     0.17   0.24  -0.09
     5   1     0.06  -0.06   0.18     0.05  -0.04   0.13    -0.32   0.00   0.26
     6   6     0.05   0.01   0.05     0.04   0.00   0.03     0.02  -0.03   0.13
     7   1    -0.02  -0.06   0.08    -0.01  -0.04   0.06    -0.10  -0.04  -0.20
     8   1    -0.13  -0.05  -0.02    -0.10  -0.04  -0.02     0.29   0.15  -0.01
     9   7     0.14   0.05  -0.06     0.11   0.04  -0.04     0.05   0.09  -0.02
    10   1    -0.03  -0.01   0.02    -0.02  -0.01   0.02     0.43   0.04   0.09
    11   1    -0.07  -0.02   0.03    -0.05  -0.01   0.01    -0.31   0.17   0.17
    12   1     0.05  -0.02  -0.09     0.03  -0.02  -0.06    -0.07   0.15  -0.07
    13   6    -0.02   0.14   0.00    -0.01   0.11   0.00     0.00   0.01  -0.13
    14   1     0.01  -0.07   0.02     0.02  -0.05   0.01    -0.15  -0.23   0.09
    15   8     0.12  -0.04  -0.01     0.09  -0.03   0.00    -0.08  -0.03   0.01
    16   8    -0.13   0.00   0.01    -0.10   0.00   0.01     0.08  -0.02   0.01
    17   1     0.04  -0.16  -0.08     0.03  -0.11  -0.05    -0.07   0.08   0.12
    18   6     0.00   0.04  -0.03     0.00  -0.04   0.04     0.00   0.00   0.00
    19   6    -0.01   0.08   0.03     0.01  -0.09  -0.03     0.00   0.00   0.00
    20   6    -0.02   0.02   0.03     0.02  -0.02  -0.03     0.00   0.00   0.00
    21   1     0.20  -0.23  -0.29    -0.21   0.25   0.30     0.00   0.00   0.00
    22   1    -0.35  -0.17   0.27     0.37   0.18  -0.29     0.00   0.00   0.00
    23   6    -0.01  -0.05   0.00     0.01   0.06   0.00     0.00   0.00   0.00
    24   1     0.01  -0.16   0.22     0.00   0.16  -0.23     0.01   0.00   0.00
    25   1    -0.06  -0.04  -0.23     0.06   0.04   0.24    -0.01   0.00   0.00
    26   6     0.04   0.07   0.01    -0.04  -0.07  -0.01     0.00   0.00   0.00
    27   7     0.06  -0.03  -0.03    -0.07   0.02   0.03     0.00   0.00   0.00
    28   1     0.13  -0.18   0.10    -0.13   0.19  -0.12     0.00   0.00   0.00
    29   1    -0.26  -0.04  -0.15     0.29   0.04   0.17     0.00   0.00   0.01
    30   1     0.14  -0.08  -0.01    -0.15   0.08   0.00     0.00   0.00   0.00
    31   8    -0.01  -0.02   0.00     0.01   0.02   0.00     0.00   0.00   0.00
    32   8    -0.01  -0.02   0.00     0.01   0.02   0.00     0.00   0.00   0.00
    33   1     0.03   0.03   0.01    -0.03  -0.03  -0.01     0.00   0.00   0.00
    34  29    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.05  -0.07   0.09     0.05   0.08  -0.10     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    904.8791               913.2408               930.6263
 Red. masses --      2.4872                 2.3012                 2.5854
 Frc consts  --      1.1999                 1.1307                 1.3193
 IR Inten    --     14.3870                 8.8400                 9.1522
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.14   0.04     0.00  -0.01   0.00    -0.05   0.01   0.07
     2   6    -0.05  -0.12   0.04    -0.01   0.00   0.00     0.19  -0.11   0.01
     3   6     0.14  -0.01  -0.02     0.01   0.00   0.00    -0.17   0.02   0.01
     4   1     0.08   0.27  -0.10     0.00   0.02  -0.01     0.12  -0.25   0.20
     5   1    -0.30  -0.09   0.43    -0.01   0.00   0.03    -0.23   0.03  -0.20
     6   6    -0.01   0.08  -0.14     0.01   0.00   0.00    -0.12   0.02  -0.11
     7   1     0.29   0.19   0.31     0.02   0.01   0.02    -0.34  -0.11  -0.39
     8   1    -0.29  -0.05   0.04    -0.01   0.01   0.00     0.23  -0.19   0.11
     9   7    -0.06   0.14  -0.03     0.00   0.00   0.00     0.09   0.08  -0.02
    10   1     0.22   0.00   0.06     0.00   0.00   0.00     0.28  -0.10   0.04
    11   1    -0.18   0.08   0.12    -0.02   0.01   0.01     0.13  -0.03   0.06
    12   1     0.08   0.15   0.01    -0.01   0.00   0.00     0.23   0.22   0.01
    13   6     0.00  -0.07   0.11     0.00   0.00   0.00     0.01  -0.04   0.08
    14   1    -0.14   0.20  -0.06     0.00  -0.01   0.00    -0.12   0.12  -0.07
    15   8     0.02   0.02  -0.02     0.00   0.00   0.00     0.03   0.03   0.00
    16   8    -0.01   0.01  -0.02     0.00   0.00   0.00    -0.02   0.01  -0.01
    17   1     0.04  -0.02  -0.06     0.00   0.00   0.01     0.06  -0.03  -0.09
    18   6     0.00   0.00   0.00    -0.07   0.10  -0.01     0.01   0.01   0.01
    19   6     0.00   0.00   0.00     0.02  -0.02   0.03    -0.01   0.00   0.01
    20   6     0.00   0.00   0.00     0.15  -0.15   0.02     0.00  -0.01   0.00
    21   1    -0.01   0.00   0.00     0.11  -0.07   0.15     0.00   0.00   0.03
    22   1     0.00   0.00   0.00    -0.12   0.12  -0.18    -0.03   0.02  -0.02
    23   6     0.00   0.00   0.00     0.00  -0.09  -0.06     0.00   0.00   0.00
    24   1     0.01  -0.01   0.00    -0.20   0.25  -0.10    -0.02   0.03  -0.03
    25   1    -0.01   0.00  -0.01     0.55   0.06   0.31     0.03   0.01   0.01
    26   6     0.00  -0.01   0.00     0.03   0.09   0.04     0.00   0.00   0.00
    27   7     0.00   0.00   0.00    -0.10   0.09  -0.06     0.00   0.00  -0.01
    28   1     0.00   0.00  -0.01     0.04  -0.14   0.20     0.03  -0.02   0.02
    29   1     0.01   0.00   0.01    -0.23  -0.06  -0.29    -0.01  -0.01  -0.02
    30   1     0.00   0.00   0.00    -0.17   0.09   0.03    -0.02   0.01   0.00
    31   8     0.00   0.00   0.00    -0.05   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.02  -0.03   0.02     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.12  -0.06   0.06     0.01  -0.01   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00    -0.12  -0.03  -0.02     0.01   0.00  -0.01
                     40                     41                     42
                      A                      A                      A
 Frequencies --    943.7694               960.3256               970.5700
 Red. masses --      2.8635                 2.1356                 2.3028
 Frc consts  --      1.5027                 1.1604                 1.2781
 IR Inten    --      5.3143                79.3213                10.7741
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.01   0.01  -0.01     0.01   0.17  -0.16
     2   6    -0.02   0.01  -0.01     0.06  -0.09   0.15    -0.10  -0.05   0.02
     3   6     0.01   0.00   0.01     0.00  -0.01  -0.04     0.11  -0.05   0.12
     4   1     0.02   0.01  -0.01    -0.32   0.01  -0.07     0.01  -0.04  -0.08
     5   1     0.01   0.00   0.00     0.03   0.01  -0.03    -0.15   0.20  -0.42
     6   6     0.01  -0.01   0.00    -0.09   0.06   0.08    -0.09  -0.03  -0.04
     7   1     0.01   0.01   0.00     0.08  -0.16   0.25     0.12  -0.36   0.26
     8   1     0.01  -0.01   0.01    -0.17   0.20  -0.16     0.20  -0.17   0.18
     9   7    -0.01  -0.02   0.01     0.06   0.11  -0.07     0.07   0.01   0.00
    10   1     0.01   0.01   0.01    -0.36  -0.11  -0.07    -0.06  -0.12   0.12
    11   1    -0.04   0.03   0.01     0.35  -0.32  -0.06    -0.31  -0.13   0.19
    12   1     0.03   0.02   0.02    -0.25  -0.22  -0.14     0.18   0.02   0.04
    13   6     0.00   0.00   0.00     0.00   0.01  -0.08     0.01  -0.02   0.05
    14   1     0.01  -0.02   0.00    -0.25   0.05   0.11    -0.27  -0.17  -0.06
    15   8     0.00   0.00   0.00    -0.05  -0.02   0.00     0.02   0.02   0.01
    16   8    -0.01   0.00   0.00     0.07  -0.02  -0.01    -0.01   0.01   0.00
    17   1     0.00   0.00   0.00    -0.02   0.04   0.06     0.05  -0.03  -0.05
    18   6     0.17  -0.08   0.09     0.00  -0.01   0.02     0.00   0.00   0.00
    19   6    -0.20   0.03   0.19     0.00   0.00   0.02     0.00   0.00  -0.01
    20   6     0.02   0.03  -0.17     0.01   0.01  -0.02     0.00   0.00   0.01
    21   1    -0.23   0.03   0.14    -0.03   0.01  -0.02     0.00   0.00   0.00
    22   1    -0.24   0.07   0.15     0.01  -0.01   0.04     0.00   0.00  -0.01
    23   6     0.01  -0.05  -0.02    -0.01  -0.01  -0.02     0.00   0.01   0.00
    24   1     0.01   0.08  -0.24     0.01  -0.01   0.02     0.00   0.00   0.00
    25   1     0.26   0.10  -0.45     0.01   0.00  -0.06     0.00   0.00   0.02
    26   6     0.00   0.02   0.01     0.00   0.02   0.01     0.00   0.00   0.00
    27   7    -0.01   0.04  -0.08    -0.01   0.00  -0.01     0.00   0.00   0.00
    28   1     0.21  -0.06   0.03    -0.03   0.03  -0.01     0.01   0.00  -0.01
    29   1     0.48  -0.17  -0.08     0.07   0.00   0.03    -0.02   0.01   0.01
    30   1    -0.04   0.04  -0.03     0.01  -0.01  -0.01    -0.01   0.00  -0.01
    31   8    -0.02   0.01   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    32   8     0.01  -0.01   0.01     0.01  -0.01   0.01     0.00   0.00   0.00
    33   1     0.05  -0.03   0.02     0.02  -0.02   0.01    -0.01   0.01   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.03  -0.03  -0.02    -0.02   0.00  -0.04    -0.01   0.01   0.01
                     43                     44                     45
                      A                      A                      A
 Frequencies --    982.4605              1018.4219              1036.7589
 Red. masses --      2.0295                 2.2523                 3.0299
 Frc consts  --      1.1541                 1.3764                 1.9188
 IR Inten    --      5.4595                 9.0866                74.6218
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.12  -0.03   0.00     0.00   0.00   0.00
     2   6     0.01  -0.01   0.02    -0.14  -0.01  -0.01     0.00   0.01   0.00
     3   6     0.01   0.00  -0.01    -0.11  -0.04   0.04     0.01   0.01   0.00
     4   1    -0.07   0.01  -0.02     0.32   0.01   0.02     0.00   0.00   0.00
     5   1     0.01   0.00   0.00     0.36  -0.07   0.16     0.00   0.00   0.00
     6   6    -0.01   0.00   0.02     0.00   0.21  -0.02     0.00  -0.01   0.00
     7   1     0.02  -0.01   0.04    -0.18  -0.36  -0.02     0.01   0.03  -0.01
     8   1    -0.03   0.05  -0.03     0.13   0.01  -0.01    -0.01   0.00   0.00
     9   7     0.00   0.01  -0.01     0.09  -0.03   0.01    -0.01  -0.01   0.00
    10   1    -0.06  -0.01  -0.01     0.02  -0.02   0.09     0.01   0.01   0.00
    11   1     0.06  -0.03  -0.02    -0.31  -0.03   0.13     0.00   0.01  -0.01
    12   1     0.00  -0.01  -0.01    -0.03  -0.23   0.00     0.00   0.00   0.00
    13   6     0.00   0.01  -0.01    -0.01  -0.05   0.00     0.00   0.00   0.00
    14   1    -0.04  -0.01   0.02     0.19   0.46   0.04     0.00  -0.02   0.00
    15   8    -0.01   0.00   0.00    -0.05  -0.02  -0.03     0.00   0.00   0.00
    16   8     0.01   0.00   0.00     0.05   0.00  -0.01     0.00   0.00   0.00
    17   1     0.00   0.00   0.01    -0.04   0.07   0.04     0.00   0.00   0.00
    18   6     0.08   0.07  -0.03     0.00   0.00   0.01     0.02  -0.04   0.24
    19   6    -0.09   0.02  -0.01     0.00   0.00   0.00    -0.05   0.07  -0.09
    20   6    -0.09  -0.05   0.03     0.00  -0.01   0.00     0.02  -0.04   0.10
    21   1     0.15  -0.13   0.28     0.01  -0.01   0.00    -0.15   0.11  -0.27
    22   1    -0.27   0.17  -0.24    -0.03   0.01  -0.02    -0.35   0.16  -0.28
    23   6     0.10   0.06   0.11     0.00   0.01   0.01    -0.05   0.09  -0.11
    24   1    -0.05   0.17  -0.29     0.00   0.01  -0.01    -0.07   0.03   0.12
    25   1    -0.01   0.02   0.27     0.01   0.00   0.02    -0.09  -0.06   0.37
    26   6    -0.05  -0.11  -0.03     0.00  -0.01   0.00    -0.01   0.02   0.00
    27   7     0.04  -0.06  -0.03     0.00  -0.01  -0.01     0.10  -0.09  -0.19
    28   1     0.28  -0.25   0.18     0.02  -0.01   0.00     0.07   0.05   0.04
    29   1    -0.29  -0.06  -0.23    -0.01   0.00   0.01    -0.02   0.06   0.42
    30   1    -0.19   0.05   0.01    -0.01   0.00  -0.02    -0.04   0.00  -0.24
    31   8     0.04   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.00
    32   8    -0.02   0.04  -0.03     0.00   0.00   0.00     0.04  -0.03   0.05
    33   1    -0.08   0.06  -0.06    -0.01   0.01   0.00     0.04  -0.02   0.05
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.19   0.00   0.15    -0.02   0.01   0.02    -0.06   0.13  -0.21
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1052.2140              1081.1526              1097.4282
 Red. masses --      2.8150                 1.7840                 1.5413
 Frc consts  --      1.8363                 1.2286                 1.0937
 IR Inten    --     13.3007                 4.7548                 0.7307
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.00     0.09  -0.05   0.00
     2   6    -0.01   0.00   0.00     0.00   0.00   0.00    -0.07  -0.01   0.03
     3   6     0.00   0.00   0.00     0.00   0.01  -0.01    -0.01   0.11  -0.03
     4   1     0.02   0.00   0.00     0.01   0.00   0.01     0.14   0.06  -0.03
     5   1    -0.01   0.00   0.00     0.03   0.00   0.00     0.42  -0.09   0.21
     6   6     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.09  -0.08  -0.01
     7   1     0.00   0.00   0.00     0.00   0.04  -0.03    -0.07   0.26  -0.26
     8   1     0.01  -0.02   0.01    -0.01   0.02  -0.01     0.04   0.34  -0.17
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.00  -0.01
    10   1     0.02   0.02   0.00    -0.01  -0.01   0.00    -0.13  -0.07   0.07
    11   1    -0.01   0.01   0.00     0.00  -0.01   0.01    -0.11  -0.09   0.08
    12   1    -0.02  -0.03   0.00     0.01   0.01   0.00     0.24   0.05   0.05
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.02
    14   1     0.02   0.00  -0.01    -0.03  -0.03   0.00    -0.41  -0.34  -0.05
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.01
    16   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.02
    18   6    -0.13   0.07   0.05    -0.09  -0.04   0.02     0.00   0.00   0.00
    19   6     0.09  -0.09   0.16     0.08   0.05   0.07     0.00  -0.01   0.00
    20   6    -0.09   0.05  -0.15     0.03  -0.07  -0.08     0.00   0.01   0.00
    21   1     0.26  -0.18   0.47     0.19  -0.12  -0.10    -0.01   0.01   0.01
    22   1     0.18  -0.07   0.16    -0.10  -0.09   0.20     0.02   0.00  -0.01
    23   6     0.09   0.06  -0.15    -0.04   0.08   0.11     0.00   0.00  -0.01
    24   1    -0.02   0.06  -0.25    -0.21   0.12  -0.06     0.02  -0.01   0.00
    25   1    -0.22   0.02  -0.01     0.41   0.09  -0.12    -0.03  -0.01   0.00
    26   6    -0.02   0.02   0.01    -0.02  -0.08  -0.01     0.00   0.01   0.00
    27   7     0.08  -0.09  -0.04     0.02   0.00  -0.03     0.00   0.00   0.01
    28   1    -0.04  -0.04   0.08     0.01   0.08  -0.27     0.01  -0.01   0.01
    29   1    -0.38   0.10   0.11    -0.10   0.13   0.32     0.00  -0.01  -0.02
    30   1     0.03  -0.06  -0.06     0.07   0.09  -0.31     0.00  -0.01   0.02
    31   8    -0.05   0.03   0.02     0.04   0.00  -0.01     0.00   0.00   0.00
    32   8     0.03  -0.02   0.05    -0.01   0.02  -0.03     0.00   0.00   0.00
    33   1     0.12  -0.08   0.08    -0.08   0.07  -0.05     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.23   0.03  -0.29    -0.36   0.20   0.24     0.02  -0.01  -0.02
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1117.9434              1126.9367              1143.1283
 Red. masses --      2.1132                 1.3216                 3.3971
 Frc consts  --      1.5561                 0.9889                 2.6155
 IR Inten    --     45.9391                40.1010                59.1554
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09   0.07  -0.01     0.02   0.05   0.04     0.00   0.00  -0.01
     2   6    -0.06  -0.13   0.06    -0.02  -0.08  -0.01     0.00   0.00   0.01
     3   6    -0.05  -0.01  -0.04    -0.02  -0.03  -0.04     0.00   0.00   0.00
     4   1     0.36  -0.13   0.10    -0.16  -0.12   0.07     0.01   0.00  -0.01
     5   1     0.17   0.06  -0.19     0.25   0.01  -0.13     0.00   0.00   0.00
     6   6     0.11  -0.10   0.02     0.05   0.02   0.06     0.01   0.00   0.00
     7   1    -0.07   0.30  -0.23     0.04  -0.03   0.11    -0.01  -0.01  -0.01
     8   1    -0.03  -0.30   0.13    -0.10   0.04  -0.07     0.01   0.00   0.00
     9   7    -0.08   0.15  -0.03    -0.05   0.00  -0.03    -0.01   0.00   0.00
    10   1     0.08   0.01  -0.01    -0.01  -0.31   0.24     0.00   0.00   0.00
    11   1    -0.19  -0.17   0.17    -0.08   0.22   0.01     0.00  -0.01   0.00
    12   1    -0.46  -0.21  -0.11     0.37   0.66   0.02     0.01   0.01   0.00
    13   6     0.01   0.02  -0.02     0.00   0.02  -0.04     0.00   0.00   0.00
    14   1     0.23  -0.06   0.01    -0.01   0.11   0.12     0.01   0.00   0.00
    15   8     0.02   0.00   0.01    -0.01  -0.02   0.00     0.00   0.00   0.00
    16   8    -0.03   0.00   0.01     0.01  -0.01   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.01   0.01    -0.03   0.02   0.03     0.00   0.00   0.00
    18   6     0.01   0.00   0.00    -0.01   0.00   0.00     0.07  -0.09  -0.18
    19   6     0.00   0.00   0.00     0.00  -0.01   0.00    -0.07   0.10   0.04
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.11   0.00
    21   1     0.00   0.00   0.01    -0.01   0.01   0.00     0.03  -0.06  -0.15
    22   1     0.00   0.00  -0.01     0.02  -0.01   0.00    -0.28   0.01   0.12
    23   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.01   0.15  -0.17
    24   1     0.01   0.00  -0.01     0.00  -0.01   0.01    -0.22   0.13  -0.04
    25   1    -0.01   0.00   0.00    -0.01   0.00   0.00     0.15  -0.01   0.28
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.04  -0.01
    27   7     0.00   0.00  -0.01     0.00   0.00   0.00     0.00  -0.10   0.25
    28   1    -0.03   0.00   0.04     0.01  -0.01  -0.01     0.18  -0.08  -0.33
    29   1     0.01  -0.01  -0.02    -0.02   0.00   0.01     0.05   0.03   0.03
    30   1    -0.02   0.00   0.02     0.00   0.01   0.00    -0.09   0.02   0.07
    31   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.02   0.01
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.03   0.04
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.03   0.05
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00  -0.01   0.01     0.00   0.00  -0.01    -0.17   0.35  -0.44
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1170.0072              1179.1011              1187.9648
 Red. masses --      2.3615                 2.0530                 1.3288
 Frc consts  --      1.9046                 1.6817                 1.1049
 IR Inten    --     75.7021                16.0271               158.5424
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.03  -0.12     0.00   0.00   0.01     0.00   0.00   0.00
     2   6     0.03   0.00   0.12    -0.01   0.00  -0.01     0.00   0.00   0.00
     3   6    -0.07   0.01   0.14     0.01   0.00  -0.02     0.00   0.00  -0.01
     4   1    -0.10   0.21  -0.22     0.02  -0.02   0.02     0.01  -0.01   0.01
     5   1     0.06  -0.04   0.22     0.00   0.00  -0.02     0.00   0.00  -0.01
     6   6     0.18   0.01  -0.06    -0.02   0.00   0.01     0.00   0.00   0.00
     7   1    -0.21  -0.37  -0.09     0.02   0.04   0.01     0.01   0.02   0.00
     8   1     0.33   0.27  -0.04    -0.03  -0.03   0.00    -0.01  -0.02   0.00
     9   7    -0.12   0.03  -0.07     0.02   0.00   0.01     0.00   0.00   0.00
    10   1    -0.23   0.11  -0.14     0.03  -0.02   0.02     0.01   0.00   0.01
    11   1     0.23  -0.22  -0.02    -0.03   0.03   0.00    -0.01   0.01   0.00
    12   1     0.26   0.19   0.05    -0.03  -0.03  -0.01     0.00  -0.01   0.00
    13   6     0.02  -0.06   0.03     0.00   0.01   0.00     0.00   0.00   0.00
    14   1     0.10  -0.17  -0.11    -0.02   0.02   0.01    -0.01   0.01   0.01
    15   8     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   8    -0.04   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.06   0.03   0.01     0.01   0.00   0.00     0.01   0.00   0.00
    18   6    -0.01  -0.01   0.01    -0.03  -0.05   0.04    -0.02  -0.06   0.02
    19   6     0.01   0.01  -0.01     0.03   0.05  -0.04     0.03   0.05   0.01
    20   6    -0.02  -0.01   0.00    -0.14  -0.05   0.01    -0.03  -0.01  -0.01
    21   1     0.01   0.00  -0.02     0.04   0.01  -0.18     0.20  -0.12   0.02
    22   1     0.00  -0.01   0.02     0.05  -0.13   0.19    -0.29   0.10  -0.13
    23   6     0.03  -0.02   0.00     0.22  -0.07  -0.01     0.06  -0.04   0.00
    24   1    -0.06   0.00   0.04    -0.46  -0.02   0.30     0.05   0.04  -0.17
    25   1     0.00   0.00   0.00     0.07   0.03  -0.05    -0.18  -0.04   0.28
    26   6     0.00   0.00   0.01     0.00   0.00   0.02     0.00   0.01   0.01
    27   7     0.00   0.02  -0.01    -0.01   0.05  -0.02    -0.08   0.07   0.01
    28   1     0.00   0.01  -0.03    -0.15   0.11  -0.02     0.12   0.00  -0.24
    29   1     0.02   0.00   0.03     0.25  -0.05   0.02     0.13   0.01   0.13
    30   1    -0.02   0.04  -0.04    -0.45   0.31  -0.06     0.61  -0.20  -0.24
    31   8     0.00   0.00   0.00    -0.01   0.01   0.02     0.00   0.00   0.00
    32   8    -0.01   0.01   0.00    -0.03   0.02  -0.01    -0.01   0.01  -0.01
    33   1     0.03  -0.02   0.01     0.19  -0.13   0.07     0.06  -0.04   0.02
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.03  -0.01  -0.02     0.09   0.05  -0.14     0.26  -0.14  -0.04
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1242.0768              1256.9412              1262.7315
 Red. masses --      1.2671                 1.7117                 1.4894
 Frc consts  --      1.1518                 1.5934                 1.3992
 IR Inten    --    195.2941               210.9645                30.7163
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01   0.02    -0.02   0.01   0.00    -0.09   0.04  -0.04
     2   6    -0.02  -0.01  -0.01     0.01  -0.01  -0.01     0.07  -0.02  -0.03
     3   6    -0.01   0.03  -0.02     0.00  -0.01   0.01     0.04  -0.06   0.07
     4   1     0.00  -0.01   0.02    -0.08   0.00  -0.01    -0.27   0.01  -0.06
     5   1    -0.08   0.01  -0.01     0.11  -0.01   0.01     0.61  -0.06   0.09
     6   6     0.01  -0.04   0.00     0.00   0.01  -0.01     0.01   0.09  -0.02
     7   1    -0.02  -0.21   0.09     0.00   0.03  -0.02     0.00   0.40  -0.22
     8   1     0.00   0.14  -0.08     0.00   0.02   0.00    -0.02  -0.15   0.13
     9   7     0.01   0.02   0.00     0.00   0.00   0.00    -0.02  -0.03   0.02
    10   1    -0.01  -0.05   0.04     0.03  -0.01   0.00     0.13   0.01  -0.04
    11   1     0.00   0.10  -0.04    -0.02  -0.02   0.02    -0.09  -0.20   0.13
    12   1    -0.06   0.00  -0.03    -0.04   0.00  -0.01    -0.12  -0.02  -0.02
    13   6    -0.02   0.01   0.03     0.00   0.00   0.01    -0.02   0.01   0.02
    14   1     0.18  -0.14  -0.09    -0.02  -0.03  -0.02    -0.20  -0.02  -0.02
    15   8    -0.07  -0.03  -0.03     0.00   0.00   0.00    -0.03  -0.02  -0.02
    16   8     0.03   0.05   0.05     0.00   0.00   0.00     0.03   0.01   0.01
    17   1     0.69  -0.42  -0.40     0.03  -0.02  -0.02     0.24  -0.14  -0.12
    18   6     0.00   0.00   0.00    -0.02   0.00   0.01     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.02   0.03   0.00     0.00   0.00   0.01
    20   6     0.00   0.00   0.00    -0.03  -0.03  -0.02     0.01   0.00  -0.01
    21   1     0.00   0.00   0.00     0.01   0.01  -0.11    -0.01   0.01  -0.03
    22   1     0.00   0.00   0.00     0.00  -0.05   0.10    -0.01   0.00   0.01
    23   6     0.00   0.00   0.00     0.04   0.01   0.01    -0.01   0.00   0.00
    24   1     0.00   0.00   0.00    -0.11   0.03  -0.01     0.01   0.01  -0.02
    25   1     0.00   0.00   0.01     0.00   0.00   0.08    -0.02  -0.01   0.05
    26   6     0.00   0.00   0.00    -0.05   0.00  -0.07     0.01   0.00   0.01
    27   7     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00  -0.01   0.00
    28   1    -0.01   0.00   0.01    -0.15   0.06   0.09    -0.03   0.01   0.02
    29   1     0.00   0.00   0.00     0.19  -0.06  -0.11     0.02  -0.01  -0.02
    30   1     0.00   0.00   0.00     0.02  -0.04   0.08    -0.01  -0.01   0.02
    31   8     0.00   0.00   0.00    -0.08   0.05   0.02     0.01  -0.01   0.00
    32   8     0.00   0.00   0.00     0.14  -0.08   0.03    -0.02   0.01   0.00
    33   1     0.01  -0.01   0.00    -0.66   0.43  -0.26     0.11  -0.07   0.04
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.14  -0.14   0.24    -0.01   0.01   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1266.7994              1274.9384              1309.8749
 Red. masses --      1.3123                 1.3119                 1.3701
 Frc consts  --      1.2408                 1.2564                 1.3850
 IR Inten    --     33.7181                37.0631                58.7286
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.01     0.02  -0.03  -0.04     0.00   0.00   0.01
     2   6    -0.01  -0.01  -0.02    -0.01   0.05   0.07     0.00   0.00   0.00
     3   6    -0.01   0.01   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
     4   1    -0.08  -0.01   0.01     0.35   0.04  -0.01    -0.01  -0.01   0.01
     5   1     0.02   0.00  -0.01    -0.27   0.01   0.02     0.01   0.00  -0.01
     6   6     0.01  -0.01  -0.02    -0.02  -0.01   0.05     0.00   0.00   0.00
     7   1     0.00  -0.12   0.06     0.00   0.22  -0.11     0.00  -0.02   0.01
     8   1     0.01   0.12  -0.07    -0.02  -0.31   0.16     0.00   0.02  -0.02
     9   7     0.01   0.01   0.01    -0.01  -0.04  -0.05     0.00   0.00   0.00
    10   1     0.02  -0.06   0.05    -0.15   0.17  -0.12     0.03   0.02  -0.02
    11   1     0.01   0.12  -0.05     0.04  -0.26   0.08    -0.01  -0.01   0.01
    12   1    -0.09  -0.03  -0.01     0.35   0.17   0.05     0.00  -0.02   0.00
    13   6     0.01  -0.02   0.01    -0.01   0.04  -0.03     0.00   0.00   0.00
    14   1     0.05  -0.09  -0.06    -0.11   0.30   0.20     0.00  -0.02  -0.01
    15   8     0.01   0.01   0.01    -0.03  -0.02  -0.01     0.00   0.00   0.00
    16   8    -0.01   0.00  -0.01     0.02   0.00   0.01     0.00   0.00   0.00
    17   1    -0.09   0.06   0.05     0.17  -0.10  -0.09     0.00   0.00   0.00
    18   6    -0.03   0.02  -0.01    -0.01   0.01   0.00     0.06   0.07   0.02
    19   6     0.04   0.05   0.06     0.01   0.01   0.02    -0.04  -0.04  -0.02
    20   6     0.02  -0.03  -0.07     0.01  -0.01  -0.03    -0.01  -0.04  -0.02
    21   1    -0.15   0.12  -0.33    -0.09   0.06  -0.14    -0.32   0.19  -0.15
    22   1    -0.06  -0.04   0.16     0.01  -0.03   0.08     0.32  -0.16   0.21
    23   6    -0.03   0.03   0.00    -0.01   0.01   0.00     0.06   0.07  -0.04
    24   1    -0.01   0.06  -0.15    -0.02   0.02  -0.04    -0.28  -0.03   0.27
    25   1    -0.20  -0.06   0.45    -0.08  -0.02   0.17     0.11   0.01  -0.03
    26   6     0.00  -0.03   0.02     0.00  -0.01   0.00    -0.02  -0.03  -0.02
    27   7     0.03  -0.03  -0.02     0.01  -0.01  -0.01    -0.07   0.00   0.00
    28   1    -0.24   0.08   0.18    -0.03   0.01   0.03     0.20  -0.10   0.10
    29   1     0.28  -0.10  -0.25     0.08  -0.03  -0.08    -0.24   0.05   0.02
    30   1    -0.02  -0.10   0.21    -0.01  -0.02   0.07     0.46  -0.26  -0.07
    31   8     0.03  -0.01  -0.01     0.00   0.00   0.00     0.00   0.01   0.01
    32   8    -0.04   0.03  -0.01     0.00   0.00   0.00     0.00   0.01   0.01
    33   1     0.19  -0.11   0.08     0.01  -0.01   0.01     0.10  -0.05   0.05
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.05  -0.11   0.22     0.02  -0.04   0.09     0.01   0.00   0.23
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1328.2728              1330.3204              1341.4781
 Red. masses --      1.1985                 1.1745                 1.4412
 Frc consts  --      1.2458                 1.2246                 1.5281
 IR Inten    --      4.6322                 5.5002                 4.5585
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.04   0.08    -0.01   0.01   0.03    -0.02  -0.03   0.00
     2   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.03   0.01  -0.02
     3   6     0.00  -0.01  -0.05     0.00   0.00  -0.02     0.04   0.07   0.04
     4   1     0.06  -0.13   0.16     0.04  -0.05   0.07    -0.23   0.05  -0.06
     5   1     0.06   0.02  -0.07     0.01   0.01  -0.03     0.23  -0.06   0.13
     6   6     0.03   0.01   0.01     0.01   0.00   0.00    -0.10  -0.11  -0.02
     7   1     0.06  -0.20   0.20     0.03  -0.08   0.08     0.03  -0.10   0.07
     8   1    -0.07   0.23  -0.18    -0.02   0.09  -0.07     0.13   0.03   0.06
     9   7    -0.02  -0.02  -0.03    -0.01  -0.01  -0.02     0.00   0.02  -0.03
    10   1     0.29   0.39  -0.27     0.10   0.17  -0.12    -0.01  -0.03   0.01
    11   1    -0.21  -0.37   0.23    -0.09  -0.17   0.10    -0.18  -0.28   0.19
    12   1     0.13  -0.04   0.03     0.08   0.03   0.01    -0.04   0.14  -0.06
    13   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.01   0.02  -0.02
    14   1    -0.13  -0.10   0.00    -0.05  -0.03   0.01     0.60   0.41   0.04
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    16   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    17   1    -0.01   0.01   0.00     0.00   0.00   0.00    -0.03   0.01   0.02
    18   6     0.01   0.00   0.00    -0.04   0.00   0.00    -0.01   0.01   0.00
    19   6    -0.01   0.01   0.00     0.03  -0.03   0.00     0.00  -0.01   0.01
    20   6     0.00   0.00  -0.01     0.01   0.03   0.01     0.02   0.02  -0.02
    21   1    -0.07   0.05  -0.08     0.16  -0.11   0.17    -0.04   0.02   0.00
    22   1     0.09  -0.07   0.12    -0.26   0.20  -0.35    -0.02   0.03  -0.05
    23   6     0.00  -0.04   0.02     0.01   0.07  -0.03     0.02  -0.02   0.01
    24   1     0.08   0.03  -0.14    -0.18  -0.08   0.36    -0.02  -0.03   0.09
    25   1    -0.09  -0.03   0.14     0.12   0.05  -0.24    -0.12  -0.02   0.11
    26   6     0.01   0.01   0.00    -0.02  -0.02  -0.01     0.00   0.00   0.00
    27   7     0.01   0.02   0.00    -0.01  -0.04   0.01     0.00   0.00   0.01
    28   1     0.10  -0.03  -0.08    -0.17   0.05   0.11     0.09  -0.04  -0.05
    29   1    -0.12   0.04   0.08     0.32  -0.11  -0.22     0.00   0.00  -0.02
    30   1    -0.10   0.09  -0.02     0.13  -0.14   0.05    -0.02   0.03  -0.05
    31   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    33   1    -0.04   0.02  -0.02     0.09  -0.05   0.04    -0.02   0.01  -0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.02   0.00  -0.07    -0.04   0.02   0.19    -0.15   0.06   0.03
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1345.5397              1382.6005              1384.5382
 Red. masses --      1.3644                 1.3811                 1.4519
 Frc consts  --      1.4555                 1.5555                 1.6398
 IR Inten    --      8.7070                40.6135               107.7917
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01    -0.02  -0.01   0.00     0.05   0.02   0.01
     2   6     0.00   0.00   0.00     0.01   0.02   0.01    -0.01  -0.01  -0.02
     3   6     0.01   0.02   0.00     0.00   0.02  -0.03     0.00  -0.07   0.06
     4   1    -0.04   0.00   0.00     0.15  -0.02   0.03    -0.23   0.03  -0.04
     5   1     0.07  -0.02   0.03     0.03  -0.02   0.04    -0.18   0.06  -0.11
     6   6    -0.03  -0.04   0.00    -0.01   0.04   0.02     0.02  -0.04  -0.03
     7   1     0.02  -0.05   0.04     0.02  -0.07   0.06    -0.05   0.20  -0.17
     8   1     0.04   0.02   0.00    -0.01  -0.15   0.07    -0.02   0.34  -0.18
     9   7     0.00   0.00  -0.01     0.00  -0.01  -0.01    -0.01   0.01   0.02
    10   1     0.03   0.05  -0.03    -0.08  -0.04   0.03     0.06   0.02  -0.02
    11   1    -0.07  -0.12   0.07    -0.01  -0.09   0.05    -0.03   0.07  -0.01
    12   1     0.03   0.08  -0.01    -0.05   0.16  -0.06     0.07  -0.20   0.08
    13   6     0.00   0.00  -0.01    -0.04   0.01   0.04     0.07  -0.03  -0.06
    14   1     0.14   0.13   0.03     0.14  -0.31  -0.16    -0.19   0.45   0.22
    15   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.01
    16   8     0.00   0.00   0.00     0.03  -0.02  -0.02    -0.05   0.03   0.03
    17   1     0.00   0.00   0.00    -0.06   0.05   0.04     0.09  -0.08  -0.07
    18   6     0.02  -0.03   0.00     0.00  -0.01   0.03     0.00  -0.01   0.02
    19   6     0.00   0.05  -0.03    -0.08   0.06  -0.08    -0.05   0.04  -0.05
    20   6    -0.05  -0.07   0.08     0.05   0.01  -0.01     0.04   0.01  -0.01
    21   1     0.14  -0.06   0.01     0.35  -0.22   0.38     0.23  -0.15   0.25
    22   1     0.11  -0.11   0.19     0.26  -0.18   0.31     0.16  -0.11   0.19
    23   6    -0.05   0.07  -0.02     0.01  -0.01  -0.02     0.00   0.00  -0.01
    24   1     0.13   0.12  -0.36     0.06  -0.01   0.01     0.01  -0.02   0.05
    25   1     0.35   0.05  -0.33    -0.11  -0.04   0.20    -0.07  -0.02   0.13
    26   6     0.00   0.01   0.00    -0.01   0.00  -0.02    -0.01   0.00  -0.01
    27   7    -0.02   0.00  -0.02    -0.01  -0.01  -0.01     0.00   0.00   0.00
    28   1    -0.29   0.14   0.18    -0.06   0.02   0.06    -0.02   0.01   0.02
    29   1    -0.01   0.00   0.07     0.16  -0.05  -0.04     0.09  -0.03  -0.01
    30   1     0.08  -0.12   0.15     0.04  -0.05   0.02     0.00  -0.02   0.03
    31   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8    -0.01   0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.01
    33   1     0.10  -0.06   0.05     0.06  -0.04   0.03     0.04  -0.02   0.02
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.41  -0.17  -0.08    -0.26   0.09   0.14    -0.11   0.01   0.12
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1392.0698              1398.6306              1419.9360
 Red. masses --      1.3481                 1.3053                 1.3765
 Frc consts  --      1.5392                 1.5044                 1.6351
 IR Inten    --     37.1346                22.1016                22.5657
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.01  -0.02    -0.01   0.00   0.00    -0.14   0.03  -0.03
     2   6    -0.02  -0.05   0.02     0.00  -0.01   0.00     0.04   0.02   0.02
     3   6    -0.01   0.11  -0.04     0.00   0.01   0.00     0.04  -0.06   0.01
     4   1     0.06   0.01  -0.01     0.01   0.00   0.00     0.73  -0.11   0.17
     5   1     0.37  -0.07   0.11     0.04   0.00   0.01     0.20  -0.02   0.02
     6   6     0.03  -0.05   0.00     0.01  -0.01   0.00    -0.02  -0.01  -0.02
     7   1     0.04  -0.31   0.23     0.00  -0.03   0.02     0.07   0.00   0.06
     8   1     0.14  -0.34   0.22     0.02  -0.01   0.01    -0.06   0.34  -0.21
     9   7     0.01   0.00   0.02     0.00   0.00   0.01     0.00   0.01   0.01
    10   1     0.17   0.17  -0.11     0.02   0.02  -0.02    -0.18  -0.19   0.11
    11   1     0.20   0.27  -0.21     0.02   0.04  -0.03     0.11   0.07  -0.05
    12   1     0.04  -0.13   0.05     0.00  -0.02   0.01    -0.09   0.04  -0.02
    13   6     0.04   0.00  -0.04     0.01   0.00  -0.01     0.03  -0.02  -0.03
    14   1    -0.33   0.21   0.19    -0.07   0.06   0.05     0.06   0.15   0.03
    15   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.01   0.01
    16   8    -0.03   0.01   0.01    -0.01   0.00   0.00    -0.02   0.01   0.01
    17   1     0.03  -0.03  -0.03     0.01  -0.01  -0.01     0.02  -0.02  -0.02
    18   6     0.00  -0.01   0.00    -0.04   0.07   0.04     0.02  -0.01  -0.01
    19   6    -0.02   0.01  -0.01     0.02   0.00  -0.02     0.00   0.00   0.01
    20   6     0.02   0.00  -0.02    -0.04  -0.01   0.04     0.00   0.01   0.00
    21   1     0.07  -0.05   0.09    -0.05   0.05  -0.10    -0.01   0.01  -0.01
    22   1     0.04  -0.02   0.04     0.11  -0.05   0.07    -0.04   0.02  -0.02
    23   6    -0.01   0.00   0.00     0.03  -0.01   0.04     0.02  -0.01   0.00
    24   1    -0.05  -0.02   0.08     0.16   0.04  -0.24     0.02   0.00  -0.02
    25   1    -0.03  -0.01   0.06     0.07   0.02  -0.09    -0.02   0.00   0.01
    26   6     0.00   0.00   0.00     0.02   0.00   0.05     0.00   0.00  -0.01
    27   7     0.01   0.01   0.00    -0.03  -0.07   0.00    -0.01   0.00   0.00
    28   1     0.01   0.00  -0.02     0.05  -0.04   0.10    -0.10   0.05   0.06
    29   1     0.00   0.01   0.03     0.32  -0.14  -0.35    -0.08   0.02   0.05
    30   1    -0.03   0.01   0.03     0.23  -0.13  -0.21     0.01  -0.01   0.01
    31   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
    33   1     0.01   0.00   0.00    -0.14   0.08  -0.07     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.04  -0.05   0.06    -0.30   0.37  -0.45    -0.09   0.04   0.03
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1422.6589              1432.8522              1449.6086
 Red. masses --      1.4197                 1.3966                 1.5002
 Frc consts  --      1.6930                 1.6894                 1.8574
 IR Inten    --     21.9194                45.4053                54.0382
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.01   0.01    -0.02   0.01  -0.01    -0.01   0.04  -0.02
     2   6     0.01   0.01  -0.01     0.00  -0.01   0.00    -0.07  -0.08   0.06
     3   6    -0.02   0.02  -0.01     0.01  -0.01   0.01     0.02  -0.04   0.04
     4   1    -0.13   0.02  -0.03     0.07  -0.01   0.02    -0.01   0.02  -0.01
     5   1    -0.05   0.00   0.01     0.06   0.00   0.00     0.11   0.03  -0.07
     6   6     0.02   0.00   0.00    -0.01   0.00   0.00    -0.06  -0.02   0.01
     7   1    -0.01  -0.05   0.02     0.01   0.02   0.00    -0.01   0.16  -0.12
     8   1     0.03  -0.11   0.07    -0.01   0.04  -0.02    -0.03   0.18  -0.08
     9   7     0.00  -0.01   0.01    -0.01   0.01   0.00     0.02   0.00  -0.03
    10   1    -0.02  -0.01  -0.01     0.01  -0.01   0.00     0.31   0.41  -0.25
    11   1    -0.05  -0.03   0.04     0.05   0.08  -0.05     0.27   0.32  -0.28
    12   1    -0.05   0.04  -0.01     0.08  -0.13   0.04     0.27  -0.07   0.07
    13   6     0.02  -0.01  -0.01    -0.01   0.01   0.01    -0.08   0.06   0.05
    14   1    -0.16   0.02   0.04     0.07   0.00  -0.01     0.33   0.01  -0.06
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    16   8    -0.01   0.01   0.01     0.01   0.00   0.00     0.05  -0.03  -0.02
    17   1     0.02  -0.01  -0.01    -0.01   0.01   0.01    -0.04   0.04   0.05
    18   6     0.05  -0.03  -0.03    -0.09   0.03   0.04     0.02  -0.01  -0.01
    19   6     0.03   0.00   0.03     0.02  -0.01  -0.02     0.00   0.00   0.01
    20   6    -0.04   0.03   0.06    -0.03   0.00   0.06     0.00   0.01   0.00
    21   1    -0.06   0.05  -0.08    -0.05   0.04  -0.08     0.01   0.00   0.01
    22   1    -0.13   0.06  -0.08     0.07  -0.03   0.01    -0.04   0.01  -0.01
    23   6     0.09  -0.04  -0.06     0.00   0.01  -0.06     0.02  -0.01   0.00
    24   1     0.25   0.08  -0.32     0.16   0.07  -0.25     0.03   0.01  -0.03
    25   1    -0.07   0.00  -0.09     0.06   0.01  -0.18    -0.03   0.00   0.01
    26   6    -0.03  -0.01  -0.07    -0.03   0.00  -0.08     0.00   0.00   0.00
    27   7    -0.03   0.01  -0.01     0.04   0.01   0.03    -0.01   0.00  -0.01
    28   1    -0.27   0.14   0.15     0.50  -0.25  -0.33    -0.15   0.08   0.08
    29   1    -0.20   0.06   0.14     0.30  -0.05  -0.12    -0.08   0.01   0.03
    30   1     0.03  -0.05   0.04    -0.11   0.09   0.04     0.02  -0.03   0.02
    31   8    -0.01   0.01   0.02     0.00   0.00   0.01     0.00   0.00   0.00
    32   8     0.01  -0.01   0.03     0.01  -0.01   0.04     0.00   0.00   0.00
    33   1     0.12  -0.07   0.06     0.17  -0.10   0.09    -0.01   0.01  -0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.56   0.17   0.34    -0.04  -0.14   0.37    -0.14   0.07   0.02
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1479.3347              1506.7357              1523.5867
 Red. masses --      1.5801                 2.2147                 1.9367
 Frc consts  --      2.0373                 2.9623                 2.6488
 IR Inten    --     56.1833               247.6189               276.0732
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
     2   6    -0.06  -0.02   0.07     0.00   0.00   0.00     0.01  -0.01  -0.02
     3   6     0.00  -0.02   0.01     0.00   0.00   0.00    -0.01  -0.01  -0.03
     4   1    -0.02   0.02  -0.03     0.00  -0.01   0.00    -0.02  -0.02   0.00
     5   1    -0.02   0.01  -0.01     0.00   0.00   0.01     0.04  -0.01   0.04
     6   6    -0.05   0.04   0.00    -0.01   0.01   0.01    -0.08   0.09   0.10
     7   1     0.00   0.11  -0.06     0.01   0.02   0.01     0.10   0.24   0.15
     8   1    -0.01  -0.02   0.01     0.01  -0.02   0.01     0.19  -0.18   0.07
     9   7     0.06  -0.06   0.01     0.00   0.00   0.00    -0.03   0.03  -0.04
    10   1     0.11   0.32  -0.18    -0.01   0.00  -0.01     0.04  -0.06   0.05
    11   1     0.12   0.05  -0.09    -0.01   0.00   0.01     0.03   0.02  -0.04
    12   1    -0.48   0.63  -0.28     0.01  -0.01   0.00     0.49  -0.37   0.20
    13   6     0.10  -0.08  -0.06     0.02  -0.02  -0.01     0.15  -0.11  -0.07
    14   1     0.09  -0.09  -0.09     0.04  -0.04  -0.03     0.40  -0.32  -0.18
    15   8     0.01   0.02   0.01     0.00   0.00   0.00    -0.01   0.01   0.01
    16   8    -0.06   0.03   0.02    -0.01   0.01   0.00    -0.08   0.04   0.03
    17   1     0.04  -0.06  -0.05     0.01  -0.01  -0.01     0.05  -0.08  -0.04
    18   6    -0.01   0.01   0.00    -0.04  -0.04   0.00     0.01   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01   0.00   0.04     0.00   0.00   0.00
    21   1    -0.01   0.01  -0.01     0.02  -0.01   0.04     0.00   0.01   0.01
    22   1     0.02   0.00   0.00    -0.02   0.00  -0.01    -0.02  -0.01   0.01
    23   6    -0.01   0.00   0.00     0.06   0.03  -0.12     0.00   0.00   0.01
    24   1     0.00   0.01  -0.01     0.03   0.04  -0.05     0.00  -0.01   0.01
    25   1     0.00   0.00  -0.01     0.00  -0.01  -0.08     0.00   0.00   0.01
    26   6    -0.01   0.00  -0.02     0.08  -0.09   0.23    -0.01   0.01  -0.02
    27   7     0.01   0.00   0.01     0.00   0.04  -0.05     0.00   0.00   0.00
    28   1     0.10  -0.06  -0.05     0.18  -0.10  -0.21    -0.08   0.06   0.02
    29   1     0.04   0.00  -0.01    -0.01   0.04   0.15    -0.03  -0.02  -0.03
    30   1    -0.02   0.03  -0.04    -0.01  -0.25   0.68     0.01   0.00  -0.03
    31   8     0.00   0.00   0.00    -0.02   0.02  -0.02     0.00   0.00   0.00
    32   8     0.00   0.00   0.01    -0.03   0.03  -0.09     0.00   0.00   0.01
    33   1     0.02  -0.01   0.01    -0.30   0.20  -0.18     0.02  -0.02   0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.03  -0.04   0.04    -0.16   0.03   0.21    -0.01   0.02  -0.04
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1539.5308              1550.7244              1554.7177
 Red. masses --      1.2774                 1.1873                 1.1158
 Frc consts  --      1.7839                 1.6822                 1.5890
 IR Inten    --     11.2322                 9.4890                18.6714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.03  -0.04
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.03  -0.02
     4   1     0.00   0.01   0.00     0.00  -0.02   0.01    -0.08  -0.44   0.12
     5   1     0.00   0.00  -0.01     0.00   0.00   0.02    -0.12   0.05   0.42
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.02
     7   1     0.00  -0.01  -0.01     0.00  -0.01  -0.01     0.15   0.33   0.37
     8   1    -0.01   0.00   0.00    -0.01   0.00   0.00     0.53   0.05  -0.09
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    10   1     0.02   0.00   0.02    -0.02   0.01  -0.02    -0.05   0.02  -0.05
    11   1     0.02  -0.01  -0.01    -0.02   0.02   0.01    -0.03   0.06   0.01
    12   1    -0.02   0.02  -0.01    -0.01   0.00   0.00    -0.08   0.04  -0.03
    13   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.02   0.02
    14   1    -0.01   0.01   0.00     0.00   0.00   0.00    -0.05   0.04   0.01
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.01
    18   6    -0.02  -0.02   0.00     0.02   0.01   0.02     0.00   0.00   0.00
    19   6     0.03   0.00  -0.02     0.04   0.00  -0.05     0.00   0.00   0.00
    20   6    -0.04   0.01  -0.03    -0.02   0.01   0.00     0.00   0.00   0.00
    21   1    -0.09   0.17   0.18    -0.18   0.34   0.38     0.00   0.00   0.00
    22   1    -0.23  -0.13   0.09    -0.40  -0.27   0.22     0.00   0.00   0.00
    23   6     0.02   0.01   0.08    -0.01   0.00  -0.06     0.00   0.00   0.00
    24   1     0.19  -0.30   0.13     0.18  -0.17   0.01     0.02  -0.02   0.01
    25   1     0.28   0.17   0.21     0.17   0.10   0.11     0.02   0.01   0.01
    26   6    -0.03   0.03  -0.08     0.02  -0.02   0.06     0.00   0.00   0.00
    27   7     0.00   0.02  -0.05     0.01  -0.01   0.04     0.00   0.00   0.00
    28   1     0.09   0.00  -0.19    -0.07   0.14  -0.05     0.01  -0.02   0.02
    29   1    -0.05  -0.02   0.00    -0.08  -0.09  -0.16     0.02   0.01   0.02
    30   1     0.03  -0.25   0.56    -0.03   0.17  -0.37     0.00   0.00   0.00
    31   8     0.01  -0.01   0.01    -0.01   0.01   0.00     0.00   0.00   0.00
    32   8     0.01  -0.01   0.03    -0.01   0.01  -0.02     0.00   0.00   0.00
    33   1     0.09  -0.06   0.05    -0.06   0.04  -0.03     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.05   0.17  -0.25     0.03  -0.13   0.19     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1560.6710              1561.9345              1572.1914
 Red. masses --      1.1032                 1.1035                 1.1091
 Frc consts  --      1.5831                 1.5861                 1.6152
 IR Inten    --     23.0837                 7.5535                 0.6346
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.04   0.04     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.03   0.02   0.00     0.00   0.00   0.00
     3   6    -0.01   0.00   0.00    -0.05  -0.02  -0.01     0.00   0.00   0.00
     4   1     0.00   0.01   0.00     0.09   0.45  -0.13     0.00   0.02   0.00
     5   1     0.00   0.00  -0.01     0.07  -0.05  -0.43     0.00   0.00  -0.02
     6   6     0.00   0.00  -0.01     0.01  -0.01  -0.02     0.00   0.00   0.00
     7   1     0.01   0.03   0.04     0.11   0.23   0.29     0.01   0.01   0.02
     8   1     0.05   0.01  -0.01     0.40   0.04  -0.07     0.02   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.03  -0.01   0.03     0.23  -0.07   0.23    -0.01   0.00   0.00
    11   1     0.02  -0.04  -0.02     0.18  -0.26  -0.13     0.00   0.00   0.00
    12   1    -0.03   0.02  -0.01    -0.06   0.04  -0.02    -0.03   0.01  -0.01
    13   6     0.00   0.00   0.00    -0.02   0.01   0.01     0.00   0.00   0.00
    14   1    -0.02   0.01   0.00    -0.04   0.02   0.01    -0.01   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    18   6     0.01  -0.01   0.04     0.00   0.00   0.00     0.03  -0.01   0.06
    19   6     0.02   0.00  -0.02     0.00   0.00   0.00    -0.03   0.00   0.03
    20   6     0.06  -0.01   0.02     0.00   0.00   0.00    -0.03   0.01  -0.01
    21   1    -0.06   0.13   0.16     0.00   0.01   0.01     0.12  -0.23  -0.25
    22   1    -0.16  -0.11   0.08    -0.01  -0.01   0.00     0.28   0.18  -0.13
    23   6     0.00   0.00   0.03     0.00   0.00  -0.01     0.00   0.00  -0.03
    24   1    -0.32   0.37  -0.08     0.03  -0.03   0.00     0.18  -0.21   0.04
    25   1    -0.34  -0.21  -0.26     0.02   0.02   0.02     0.20   0.12   0.14
    26   6    -0.01   0.01  -0.02     0.00   0.00   0.01     0.00  -0.01   0.01
    27   7     0.00   0.00  -0.01     0.00   0.00   0.00     0.01   0.00   0.01
    28   1    -0.02   0.28  -0.35     0.01  -0.03   0.04    -0.06   0.37  -0.38
    29   1    -0.22  -0.20  -0.29     0.03   0.02   0.03    -0.30  -0.26  -0.36
    30   1     0.02  -0.08   0.16     0.00   0.02  -0.03    -0.01   0.03  -0.04
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.02  -0.01   0.01    -0.01   0.01   0.00    -0.01   0.01  -0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.05  -0.07    -0.01  -0.01   0.03     0.00  -0.04   0.08
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1578.8404              1811.9244              1829.5231
 Red. masses --      1.0957                 9.2505                10.6266
 Frc consts  --      1.6093                17.8935                20.9565
 IR Inten    --      2.5491               789.6711               619.7622
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.06   0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.02   0.01   0.01     0.00  -0.01   0.00     0.00   0.00   0.00
     4   1    -0.05  -0.29   0.09     0.01   0.00   0.01     0.00   0.00   0.00
     5   1    -0.07   0.04   0.28    -0.02   0.00  -0.01     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.01  -0.05  -0.05     0.00   0.01   0.01
     7   1    -0.04  -0.10  -0.13     0.00  -0.03  -0.01     0.00   0.00   0.00
     8   1    -0.17  -0.01   0.02    -0.01   0.03  -0.03     0.00   0.00   0.00
     9   7    -0.01   0.01   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    10   1     0.45  -0.12   0.41    -0.01   0.00   0.00     0.03  -0.01   0.02
    11   1     0.33  -0.44  -0.26    -0.01   0.01   0.01     0.02  -0.05   0.00
    12   1     0.01   0.01   0.00    -0.12   0.05  -0.04     0.03   0.00   0.01
    13   6     0.01   0.00  -0.01     0.53   0.34   0.32    -0.09  -0.05  -0.05
    14   1    -0.01   0.01   0.01     0.00  -0.05  -0.04     0.00   0.01   0.01
    15   8     0.00   0.00   0.00    -0.30  -0.20  -0.19     0.05   0.03   0.03
    16   8     0.00   0.00   0.00    -0.04  -0.04  -0.03     0.01   0.00   0.00
    17   1     0.00   0.00   0.00    -0.40   0.26   0.24     0.06  -0.04  -0.03
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    21   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    22   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    23   6     0.00   0.00  -0.01    -0.01   0.00   0.01    -0.05   0.02   0.09
    24   1     0.02  -0.01   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    25   1     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    26   6     0.00   0.00   0.01     0.08  -0.05  -0.04     0.61  -0.34  -0.27
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    28   1    -0.01   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.01
    29   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.02  -0.01  -0.03
    30   1     0.00   0.01  -0.02     0.00   0.00   0.00     0.03  -0.02  -0.02
    31   8     0.00   0.00   0.00    -0.05   0.03   0.02    -0.37   0.21   0.15
    32   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.07   0.04   0.00
    33   1    -0.01   0.00   0.00     0.05  -0.03   0.02     0.33  -0.22   0.15
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.02   0.00   0.03     0.01   0.00  -0.01     0.03   0.03  -0.09
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3145.3682              3165.1887              3173.4951
 Red. masses --      1.0836                 1.0675                 1.0632
 Frc consts  --      6.3161                 6.3014                 6.3089
 IR Inten    --      6.7445                21.5944                19.6653
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.01  -0.07     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.14   0.33   0.83     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.05  -0.39  -0.01     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.05   0.00  -0.02     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.01  -0.05  -0.08     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.01   0.00   0.01     0.01  -0.02  -0.02     0.00   0.00   0.00
    11   1     0.00   0.00   0.01    -0.03   0.00  -0.04     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.01  -0.01   0.03     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.00  -0.02
    20   6     0.01   0.01   0.01     0.00   0.00   0.00    -0.05  -0.01  -0.04
    21   1     0.01   0.01   0.00     0.00   0.00   0.00    -0.27  -0.28   0.08
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.25   0.19
    23   6    -0.04  -0.07  -0.03     0.00   0.00   0.00     0.00  -0.01   0.00
    24   1    -0.08  -0.10  -0.08     0.00   0.00   0.00     0.40   0.49   0.38
    25   1     0.00   0.01   0.00     0.00   0.00   0.00     0.15  -0.38   0.04
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.02  -0.02  -0.01     0.00   0.00   0.00    -0.02  -0.03  -0.02
    29   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.03  -0.02
    30   1    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.46   0.81   0.31     0.00   0.00   0.00     0.06   0.10   0.04
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3178.0533              3179.8967              3187.8808
 Red. masses --      1.0628                 1.0631                 1.0649
 Frc consts  --      6.3242                 6.3335                 6.3761
 IR Inten    --     22.2562                41.5780                30.2257
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.05  -0.02  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.02  -0.09   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.58  -0.09  -0.22     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.03   0.38   0.63     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.01  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.05   0.08  -0.19     0.00   0.00   0.00     0.00   0.00  -0.01
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.02   0.00   0.03    -0.04  -0.01  -0.05
    19   6     0.00   0.00   0.00     0.03  -0.01  -0.04     0.02   0.00  -0.02
    20   6     0.00   0.00   0.00     0.03   0.01   0.02     0.01   0.00   0.01
    21   1     0.00   0.00   0.00    -0.31  -0.33   0.09    -0.24  -0.25   0.07
    22   1     0.00   0.00   0.00    -0.07   0.46   0.35    -0.03   0.20   0.15
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.23  -0.28  -0.22    -0.10  -0.13  -0.10
    25   1     0.00   0.00   0.00    -0.07   0.18  -0.02    -0.03   0.07  -0.01
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00    -0.24  -0.26  -0.18     0.46   0.51   0.35
    29   1     0.00   0.00   0.00     0.00   0.21  -0.12     0.00  -0.36   0.20
    30   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.01  -0.01   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00    -0.03  -0.06  -0.02     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3195.3167              3197.1964              3221.7112
 Red. masses --      1.0753                 1.0733                 1.1062
 Frc consts  --      6.4685                 6.4641                 6.7648
 IR Inten    --     27.0457                 4.9082                 8.4232
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00     0.00   0.01   0.01     0.00   0.00   0.00
     2   6    -0.03   0.03   0.01     0.04  -0.03  -0.01     0.00   0.00   0.00
     3   6    -0.01   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01  -0.02  -0.06     0.00   0.00   0.00
     5   1     0.01   0.07   0.00    -0.02  -0.12   0.00     0.00   0.00   0.00
     6   6    -0.01   0.02  -0.06    -0.01   0.02  -0.05     0.00   0.00   0.00
     7   1     0.13  -0.02  -0.05     0.09  -0.01  -0.03     0.00   0.00   0.00
     8   1     0.00   0.04   0.07     0.01   0.06   0.10     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.18  -0.37  -0.35    -0.22   0.45   0.43     0.00   0.00   0.00
    11   1     0.20   0.04   0.26    -0.24  -0.04  -0.29     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.15  -0.28   0.68     0.13  -0.23   0.55     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02  -0.01
    19   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.08  -0.02
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.04   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.43   0.43  -0.14
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.47   0.37
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.07  -0.06
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.15  -0.35   0.04
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.02  -0.01
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.22   0.13
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.01
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3225.0939              3232.9523              3240.4640
 Red. masses --      1.1026                 1.1049                 1.1050
 Frc consts  --      6.7570                 6.8042                 6.8364
 IR Inten    --      9.7919                25.8397                18.4788
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.06  -0.01     0.00  -0.06  -0.03     0.00   0.00   0.00
     2   6     0.01   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     3   6    -0.05   0.03   0.05     0.03  -0.03  -0.05     0.00   0.00   0.00
     4   1    -0.03   0.05   0.15    -0.05   0.11   0.32     0.00   0.00   0.00
     5   1     0.09   0.61  -0.01     0.09   0.65  -0.01     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.57  -0.08  -0.20    -0.41   0.06   0.15     0.00   0.00   0.00
     8   1    -0.03  -0.22  -0.38     0.03   0.24   0.41     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.02   0.05   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.08  -0.01  -0.09    -0.11  -0.02  -0.13     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.01  -0.02     0.01  -0.02   0.04     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02  -0.01
    19   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.03  -0.01
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.08  -0.01
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14   0.14  -0.05
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.20   0.16
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.24   0.27   0.22
    25   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.31   0.72  -0.09
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.05  -0.04
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.21   0.12
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.05   0.02
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3252.7094              3262.4308              3570.1590
 Red. masses --      1.1076                 1.1082                 1.0756
 Frc consts  --      6.9045                 6.9492                 8.0777
 IR Inten    --     29.9183                14.6950                52.5441
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.03  -0.04  -0.08     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.02   0.04   0.11     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.02   0.12   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00    -0.02   0.00   0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.02   0.03     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.18   0.34   0.32     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.54   0.08   0.64     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.02  -0.09   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    19   6    -0.01  -0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.17   0.16  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.03   0.16   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.05   0.05   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.04   0.10  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.06  -0.02
    28   1     0.28   0.30   0.22     0.00   0.00   0.00     0.01   0.02   0.01
    29   1    -0.03   0.70  -0.40     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.45   0.82   0.34
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.01   0.01   0.00     0.00  -0.01   0.00     0.01   0.02   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3660.1406              3889.2510              3933.9676
 Red. masses --      1.0764                 1.0653                 1.0671
 Frc consts  --      8.4962                 9.4939                 9.7297
 IR Inten    --     60.5512               229.3641               251.2357
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.03  -0.01  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.33   0.13   0.93     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.03  -0.03
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.70   0.51   0.50
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00    -0.02   0.00   0.06     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.30  -0.07  -0.95     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  7 and mass  14.00307
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  6 and mass  12.00000
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  8 and mass  15.99491
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  7 and mass  14.00307
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  8 and mass  15.99491
 Atom    32 has atomic number  8 and mass  15.99491
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number 29 and mass  62.92960
 Atom    35 has atomic number 17 and mass  34.96885
 Atom    36 has atomic number  1 and mass   1.00783
 Molecular mass:   328.02511 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3700.507827111.706008248.66284
           X            0.99983   0.01616  -0.00896
           Y           -0.01612   0.99986   0.00420
           Z            0.00902  -0.00405   0.99995
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02341     0.01218     0.01050
 Rotational constants (GHZ):           0.48770     0.25377     0.21879
 Zero-point vibrational energy     810773.6 (Joules/Mol)
                                  193.77954 (Kcal/Mol)
 Warning -- explicit consideration of  27 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     45.31    63.77    75.28    90.68   112.89
          (Kelvin)            125.88   148.68   156.53   165.94   195.70
                              224.72   229.14   232.69   293.46   329.76
                              365.92   381.29   425.79   446.49   462.39
                              578.68   653.15   728.87   757.68   769.76
                              800.65   877.34   921.77   953.58   987.45
                             1029.25  1048.15  1103.40  1193.14  1194.84
                             1269.24  1301.92  1313.95  1338.96  1357.87
                             1381.69  1396.43  1413.54  1465.28  1491.66
                             1513.90  1555.54  1578.95  1608.47  1621.41
                             1644.70  1683.38  1696.46  1709.21  1787.07
                             1808.46  1816.79  1822.64  1834.35  1884.62
                             1911.09  1914.03  1930.09  1935.93  1989.25
                             1992.04  2002.88  2012.31  2042.97  2046.89
                             2061.55  2085.66  2128.43  2167.85  2192.10
                             2215.04  2231.14  2236.89  2245.45  2247.27
                             2262.03  2271.60  2606.95  2632.27  4525.48
                             4553.99  4565.95  4572.50  4575.16  4586.64
                             4597.34  4600.05  4635.32  4640.18  4651.49
                             4662.30  4679.92  4693.90  5136.66  5266.12
                             5595.76  5660.09
 
 Zero-point correction=                           0.308807 (Hartree/Particle)
 Thermal correction to Energy=                    0.327702
 Thermal correction to Enthalpy=                  0.328646
 Thermal correction to Gibbs Free Energy=         0.258977
 Sum of electronic and zero-point Energies=          -2902.010091
 Sum of electronic and thermal Energies=             -2901.991197
 Sum of electronic and thermal Enthalpies=           -2901.990252
 Sum of electronic and thermal Free Energies=        -2902.059921
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  205.636             67.735            146.630
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.259
 Rotational               0.889              2.981             33.739
 Vibrational            203.858             61.773             68.254
 Vibration     1          0.594              1.983              5.733
 Vibration     2          0.595              1.980              5.056
 Vibration     3          0.596              1.977              4.728
 Vibration     4          0.597              1.972              4.360
 Vibration     5          0.600              1.964              3.929
 Vibration     6          0.601              1.958              3.715
 Vibration     7          0.605              1.947              3.390
 Vibration     8          0.606              1.942              3.290
 Vibration     9          0.608              1.937              3.177
 Vibration    10          0.614              1.917              2.859
 Vibration    11          0.620              1.896              2.595
 Vibration    12          0.621              1.892              2.559
 Vibration    13          0.622              1.889              2.529
 Vibration    14          0.640              1.834              2.097
 Vibration    15          0.652              1.796              1.885
 Vibration    16          0.665              1.755              1.700
 Vibration    17          0.671              1.737              1.629
 Vibration    18          0.690              1.681              1.440
 Vibration    19          0.699              1.654              1.361
 Vibration    20          0.707              1.633              1.303
 Vibration    21          0.768              1.465              0.955
 Vibration    22          0.812              1.352              0.784
 Vibration    23          0.862              1.235              0.642
 Vibration    24          0.882              1.191              0.595
 Vibration    25          0.890              1.173              0.576
 Vibration    26          0.912              1.126              0.531
 Vibration    27          0.969              1.011              0.433
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.756934-119       -119.120942       -274.286106
 Total V=0       0.832294D+23         22.920277         52.775887
 Vib (Bot)       0.307295-134       -134.512444       -309.726348
 Vib (Bot)    1  0.657405D+01          0.817833          1.883130
 Vib (Bot)    2  0.466624D+01          0.668967          1.540354
 Vib (Bot)    3  0.395024D+01          0.596623          1.373776
 Vib (Bot)    4  0.327524D+01          0.515243          1.186390
 Vib (Bot)    5  0.262545D+01          0.419203          0.965251
 Vib (Bot)    6  0.235106D+01          0.371264          0.854866
 Vib (Bot)    7  0.198472D+01          0.297699          0.685478
 Vib (Bot)    8  0.188310D+01          0.274874          0.632921
 Vib (Bot)    9  0.177377D+01          0.248897          0.573106
 Vib (Bot)   10  0.149650D+01          0.175075          0.403126
 Vib (Bot)   11  0.129585D+01          0.112555          0.259167
 Vib (Bot)   12  0.126967D+01          0.103692          0.238759
 Vib (Bot)   13  0.124937D+01          0.096689          0.222635
 Vib (Bot)   14  0.976090D+00         -0.010510         -0.024201
 Vib (Bot)   15  0.859650D+00         -0.065679         -0.151230
 Vib (Bot)   16  0.765828D+00         -0.115869         -0.266798
 Vib (Bot)   17  0.731095D+00         -0.136026         -0.313212
 Vib (Bot)   18  0.644085D+00         -0.191057         -0.439925
 Vib (Bot)   19  0.609220D+00         -0.215226         -0.495575
 Vib (Bot)   20  0.584448D+00         -0.233254         -0.537087
 Vib (Bot)   21  0.442438D+00         -0.354147         -0.815455
 Vib (Bot)   22  0.376537D+00         -0.424192         -0.976738
 Vib (Bot)   23  0.322527D+00         -0.491433         -1.131567
 Vib (Bot)   24  0.304647D+00         -0.516204         -1.188603
 Vib (Bot)   25  0.297531D+00         -0.526468         -1.212237
 Vib (Bot)   26  0.280252D+00         -0.552451         -1.272067
 Vib (Bot)   27  0.242408D+00         -0.615453         -1.417133
 Vib (V=0)       0.337890D+08          7.528775         17.335645
 Vib (V=0)    1  0.709303D+01          0.850832          1.959113
 Vib (V=0)    2  0.519295D+01          0.715414          1.647302
 Vib (V=0)    3  0.448175D+01          0.651448          1.500015
 Vib (V=0)    4  0.381318D+01          0.581287          1.338464
 Vib (V=0)    5  0.317263D+01          0.501420          1.154562
 Vib (V=0)    6  0.290364D+01          0.462943          1.065965
 Vib (V=0)    7  0.254673D+01          0.405983          0.934811
 Vib (V=0)    8  0.244835D+01          0.388874          0.895415
 Vib (V=0)    9  0.234289D+01          0.369752          0.851386
 Vib (V=0)   10  0.207781D+01          0.317607          0.731317
 Vib (V=0)   11  0.188897D+01          0.276224          0.636030
 Vib (V=0)   12  0.186458D+01          0.270580          0.623034
 Vib (V=0)   13  0.184570D+01          0.266162          0.612860
 Vib (V=0)   14  0.159670D+01          0.203223          0.467939
 Vib (V=0)   15  0.149448D+01          0.174491          0.401781
 Vib (V=0)   16  0.141460D+01          0.150634          0.346846
 Vib (V=0)   17  0.138572D+01          0.141676          0.326220
 Vib (V=0)   18  0.131538D+01          0.119051          0.274126
 Vib (V=0)   19  0.128813D+01          0.109960          0.253192
 Vib (V=0)   20  0.126914D+01          0.103510          0.238341
 Vib (V=0)   21  0.116765D+01          0.067311          0.154990
 Vib (V=0)   22  0.112592D+01          0.051509          0.118604
 Vib (V=0)   23  0.109500D+01          0.039414          0.090754
 Vib (V=0)   24  0.108550D+01          0.035630          0.082040
 Vib (V=0)   25  0.108183D+01          0.034158          0.078653
 Vib (V=0)   26  0.107319D+01          0.030675          0.070631
 Vib (V=0)   27  0.105566D+01          0.023525          0.054169
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.233516D+09          8.368316         19.268759
 Rotational      0.527419D+07          6.722156         15.478336
 
                         Proline_SS_Cis_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and
  CalcAll after complete opt
                                                             IR Spectrum
 
     3 3      3  333333333333333                11111111111111111111111111111111111111111                                            
     9 8      6  522222211111111                885555555554444433333333322222111111000009999999888777666655554433222221111111       
     3 8      6  765432299887764                317766554207532299884432176654877421985318764310832621864153205021965206553100876543 
     4 9      0  023035275808355                029221510479033092536108057372890378712782104135209785631065774210654942966593783241 
 
     X X      X  XXXXXXXXXXXXXXX                XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     X X      X                                 XX       XX       X         XXX X      X   X       X  X X X      XX                  
     X X                                        XX       XX       X         XXX                       X X X                          
     X X                                        XX       XX                 XXX                         X X                          
     X X                                        XX       XX                 XX                                                       
     X X                                        XX       XX                                                                          
                                                XX       X                                                                           
                                                XX                                                                                   
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 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000839    0.000005557    0.000012332
      2        6           0.000002119    0.000004205    0.000007202
      3        6           0.000002615    0.000003517    0.000013600
      4        1          -0.000001485    0.000010965    0.000012809
      5        1           0.000002482    0.000006723    0.000017290
      6        6           0.000001225    0.000001691    0.000006141
      7        1           0.000001291    0.000006535    0.000014095
      8        1           0.000005246    0.000000037    0.000014517
      9        7           0.000000593   -0.000000077    0.000005367
     10        1           0.000004325    0.000000057    0.000009946
     11        1          -0.000000274    0.000005569    0.000006188
     12        1           0.000004731   -0.000003931    0.000004749
     13        6          -0.000004610    0.000006680    0.000000819
     14        1           0.000002198   -0.000002484    0.000005020
     15        8          -0.000002903    0.000005228   -0.000001864
     16        8          -0.000004123    0.000009233    0.000003655
     17        1          -0.000001934    0.000007650    0.000007000
     18        6           0.000002694   -0.000009414   -0.000008538
     19        6           0.000003159   -0.000011619   -0.000008841
     20        6           0.000000106   -0.000005534   -0.000007756
     21        1           0.000002661   -0.000013397   -0.000013480
     22        1           0.000005795   -0.000013922   -0.000005916
     23        6          -0.000000819   -0.000001922   -0.000005208
     24        1          -0.000001628   -0.000004888   -0.000012314
     25        1           0.000001340   -0.000005760   -0.000005007
     26        6          -0.000004221    0.000004350   -0.000002862
     27        7          -0.000001105   -0.000003799   -0.000007172
     28        1           0.000004296   -0.000010572   -0.000003697
     29        1           0.000002914   -0.000011877   -0.000011116
     30        1          -0.000001341   -0.000001774   -0.000012042
     31        8          -0.000008579    0.000006989   -0.000003897
     32        8          -0.000005357    0.000006440   -0.000003789
     33        1          -0.000007153    0.000010745   -0.000004057
     34       29          -0.000000114    0.000000875   -0.000010420
     35       17          -0.000006883    0.000001224   -0.000013711
     36        1           0.000001902   -0.000003299    0.000000957
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017290 RMS     0.000006869
 Red2BG is reusing G-inverse.
 Leave Link  716 at Mon Apr 11 21:09:19 2022, MaxMem=  1073741824 cpu:         4.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
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 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Proline_SS_Ci
 s_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and CalcAll after complete opt
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 A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE
 BENEFACTOR OF ALL MANKIND OF EVERY AGE.
   --  JOSEPH PRIESTLEY, "EXPERIMENTS AND
 OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774
 Job cpu time:       5 days 19 hours 57 minutes 48.4 seconds.
 File lengths (MBytes):  RWF=   1975 Int=      0 D2E=      0 Chk=     41 Scr=      1
 Normal termination of Gaussian 09 at Mon Apr 11 21:09:27 2022.
